 | I. Castillo, T. Sohier, M. Paillet, D. Cakiroglu, C. Consejo, C. Wen, F. Wasem Klein et al. "Metal-insulator crossover in monolayer MoS2." Nanotechnology, 34, no. 33 (01 June 2023): 335202. doi:10.1088/1361-6528/acd3f7  Peer Reviewed verified by ORBi |
 | T. Sohier, P. M. M. C. de Melo, Z. Zanolli, and M. Verstraete. "The impact of valley profile on the mobility and Kerr rotation of transition metal dichalcogenides." 2D Materials, 10, no. 2 (April 2023): 025006. doi:10.1088/2053-1583/acb21c Peer Reviewed verified by ORBi |
 | X. Ma, M. Di Gennaro, M. Giantomassi, M. Verstraete, and B. Xu. "Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron-phonon coupling." New Journal of Physics, 25, no. 4 (April 2023): 043022. doi:10.1088/1367-2630/accca1 Peer Reviewed verified by ORBi |
| L. Mougel, P. M. Buhl, Q. Li, A. Müller, H.-H. Yang, M. Verstraete, P. Simon, B. Dupé, and W. Wulfhekel. "Strong effect of crystal structure on the proximity effect between a superconductor and monolayer of cobalt." Applied Physics Letters, 121, no. 23 (05 December 2022): 231605. doi:10.1063/5.0130313 Peer Reviewed verified by ORBi |
| A. Chirita, A. Markevich, M. Tripathi, N. Pike, M. Verstraete, J. Kotakoski, and T. Susi. "Three-dimensional ab initio description of vibration-assisted electron knock-on displacements in graphene." Physical Review. B, 105, no. 23 (15 June 2022). doi:10.1103/PhysRevB.105.235419 Peer Reviewed verified by ORBi |
| J. C. de Abreu, J. P. Nery, M. Giantomassi, X. Gonze, and M. Verstraete. "Spectroscopic signatures of nonpolarons: the case of diamond." Physical Chemistry Chemical Physics, 24, no. 20 (25 May 2022): 12580-12591. doi:10.1039/d2cp01012g Peer Reviewed verified by ORBi |
| B. Guster, P. Melo, B. A. A. Martin, V. Brousseau-Couture, J. C. De Abreu, A. Miglio, M. Giantomassi et al. "Erratum: Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands (Physical Review B (2021) 104 (235123) DOI: 10.1103/PhysRevB.104.235123)." Physical Review. B, 105, no. 11 (15 March 2022). doi:10.1103/PhysRevB.105.119902 Peer Reviewed verified by ORBi |
| D. S. Reig, S. Varghese, R. Farris, A. Block, J. D. Mehew, O. Hellman, P. L. Wo niak et al. "Unraveling Heat Transport and Dissipation in Suspended MoSe 2 from Bulk to Monolayer." Advanced Materials (2022): 2108352. doi:10.1002/adma.202108352 Peer Reviewed verified by ORBi |
| N. Wittemeier, M. Verstraete, P. Ordejón, and Z. Zanolli. "Interference effects in one-dimensional moiré crystals." Carbon, 186 (2022): 416-422. doi:10.1016/j.carbon.2021.10.028 Peer Reviewed verified by ORBi |
| R. Zhang, A. Marrazzo, M. Verstraete, N. Marzari, and T. Sohier. "Gate control of spin-layer-locking FETs and application to monolayer LuIO." Nano Letters (2021). doi:10.1021/acs.nanolett.1c02322 Peer Reviewed verified by ORBi |
| V. Dovale-Farelo, P. Tavadze, M. Verstraete, A. Bautista-Hernández, and A. Romero. "Exploring the elastic and electronic properties of chromium molybdenum diboride alloys." Journal of Alloys and Compounds, 866 (2021): 158885. doi:10.1016/j.jallcom.2021.158885 Peer Reviewed verified by ORBi |
| B. Guster, P. Melo, B. A. A. Martin, V. Brousseau-Couture, J. C. de Abreu, A. Miglio, M. Giantomassi et al. "Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands." Physical Review, 104, no. 23 (2021): 235123. doi:10.1103/PhysRevB.104.235123 Peer reviewed |
| A. Rattanachata, L. C. Nicolai, H. P. Martins, G. Conti, M. Verstraete, M. Gehlmann, S. Ueda et al. "Bulk electronic structure of lanthanum hexaboride ($La\mathrmB_6$) by hard x-ray angle-resolved photoelectron spectroscopy." Physical Review Materials, 5 (2021): 055002. doi:10.1103/PhysRevMaterials.5.055002 Peer Reviewed verified by ORBi |
| L. Lang, A. Payne, I. Valencia-Jaime, M. Verstraete, A. Bautista-Hernández, and A. Romero. "Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations." Journal of Physical Chemistry. C, Nanomaterials and interfaces, 125, no. 2 (2021): 1578--1591. doi:10.1021/acs.jpcc.0c10453 Peer Reviewed verified by ORBi |
| B. Xu, S. Meyer, M. Verstraete, L. Bellaiche, and B. Dupé. "First-principles study of spin spirals in the multiferroic $BiFeO_3$." Physical Review, 103 (2021): 214423. doi:10.1103/PhysRevB.103.214423 Peer reviewed |
| P. M. Monteiro Campos de Melo, Z. Zanolli, and M. Verstraete. "Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers." Advanced Quantum Technologies, 4, no. 3 (2021): 2000118. doi:10.1002/qute.202000118 Peer Reviewed verified by ORBi |
| E. A. A. Pogna, X. Jia, A. Principi, A. Block, L. Banszerus, X. Liu, T. Sohier et al. "Hot-Carrier Cooling in High-Quality Graphene Is Intrinsically Limited by Optical Phonons." ACS Nano, 15, no. 7 (2021): 11285-11295. doi:10.1021/acsnano.0c10864 Peer Reviewed verified by ORBi |
| F. Libbi, P. Miguel Monteiro Campos de Melo, Z. Zanolli, M. Verstraete, and N. Marzari. "Phonon-assisted luminescence in defect centers from many-body perturbation theory." Physical Review Letters, 128, no. 16 (2021). doi:10.1103/PhysRevLett.128.167401 Peer Reviewed verified by ORBi |
| D. Bilc, D. Benea, V. Pop, P. Ghosez, and M. Verstraete. "Electronic and Thermoelectric Properties of Transition-Metal Dichalcogenides." Journal of Physical Chemistry. C, Nanomaterials and interfaces, 125, no. 49 (2021): 27084--27097. doi:10.1021/acs.jpcc.1c07088 Peer Reviewed verified by ORBi |
| Y. Wang, T. Sohier, K. Watanabe, T. Taniguchi, M. Verstraete, and E. Tutuc. "Electron mobility in monolayer WS2 encapsulated in hexagonal boron-nitride." Applied Physics Letters, 118, no. 10 (2021): 102105. doi:10.1063/5.0039766 Peer Reviewed verified by ORBi |
| X. He, N. Helbig, M. Verstraete, and E. Bousquet. "TB2J: a python package for computing magnetic interaction parameters." Computer Physics Communications (2021): 107938. doi:10.1016/j.cpc.2021.107938 Peer Reviewed verified by ORBi |
| T. Sohier, M. Gibertini, and M. Verstraete. "Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors." Physical Review Materials, 5, no. 2 (2021): 024004. doi:10.1103/PhysRevMaterials.5.024004 Peer Reviewed verified by ORBi |
| N. Pike, A. Dewandre, F. Chaltin, L. Garcia Gonzalez, S. Pillitteri, T. Ratz, and M. Verstraete. "Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures." Physical Review. B, 103, no. 23 (2021). doi:10.1103/PhysRevB.103.235307 Peer Reviewed verified by ORBi |
| A. Champagne, J.-L. Battaglia, T. Ouisse, F. Ricci, A. Kusiak, C. Pradere, V. Natu et al. "Heat capacity and anisotropic thermal conductivity in Cr2AlC single crystals at high temperature." Journal of Physical Chemistry C, 124 (2020): 24017?24028. doi:10.1021/acs.jpcc.0c08384 Peer reviewed |
| G. Benedek, M. Bernasconi, D. Campi, J. P. Toennies, and M. Verstraete. "Surface phonons: Theoretical methods and results." Springer Handbooks (2020): 737-782. doi:10.1007/978-3-030-46906-1_23 Peer reviewed |
| B. Xu, M. Di Gennaro, and M. Verstraete. "Thermoelectric properties of elemental metals from first-principles electron-phonon coupling." Physical Review. B, 102, no. 15 (2020): 155128. doi:10.1103/PhysRevB.102.155128 Peer Reviewed verified by ORBi |
| J. Wingert, A. Singer, S. K. K. Patel, R. Kukreja, M. Verstraete, A. Romero, V. Uhlir et al. "Direct time-domain determination of electron-phonon coupling strengths in chromium." Physical Review. B, Condensed Matter and Materials Physics, 102 (2020): 041101. doi:10.1103/PhysRevB.102.041101 Peer Reviewed verified by ORBi |
| G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. Verstraete, X. Gonze, G.-M. Rignanese, and G. Hautier. "Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles." Physical Review. B, 102, no. 9 (2020). doi:10.1103/PhysRevB.102.094308 Peer Reviewed verified by ORBi |
| G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. Verstraete, X. Gonze, G.-M. Rignanese, and G. Hautier. "Electron-phonon beyond Froehlich: dynamical quadrupoles in polar and covalent solids." Physical Review Letters (2020). doi:10.1103/PhysRevLett.125.136601 Peer Reviewed verified by ORBi |
| G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. Verstraete, X. Gonze, G.-M. Rignanese, and G. Hautier. "Phonon-limited electron mobility in Si, GaAs and GaP using plane waves and Bloch states." Physical Review. B, Condensed Matter and Materials Physics (2020). Peer Reviewed verified by ORBi |
| A. Romero, D. C. Allan, B. Amadon, G. Antonius, T. Applencourt, L. Baguet, J. Bieder et al. "ABINIT: Overview and focus on selected capabilities." Journal of Chemical Physics, 152, no. 12 (2020): 124102. doi:10.1063/1.5144261 Peer Reviewed verified by ORBi |
| X. Gonze, B. Amadon, G. Antonius, F. Anardi, L. Baguet, J.-M. Beuken, J. Bieder et al. "The ABINIT project, impact, environment and recent developments." Computer Physics Communications, 248 (2020): 107042. doi:10.1016/j.cpc.2019.107042 Peer Reviewed verified by ORBi |
| S. Lemal, F. Ricci, D. Bilc, M. Verstraete, and P. Ghosez. "Magnetic instabilities in doped Fe2YZ full-Heusler thermoelectric compounds." Physical Review. B, 100 (14 October 2019): 161201. doi:10.1103/PhysRevB.100.161201 Peer Reviewed verified by ORBi |
| S. Singh, Z. Zanolli, M. Amsler, B. Belhadji, J. O. Sofo, M. Verstraete, and A. Romero. "Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions." Journal of Physical Chemistry Letters, 10, no. 23 (2019): 7324-7332. doi:10.1021/acs.jpclett.9b03043 Peer Reviewed verified by ORBi |
| F. Ricci, S. Prokhorenko, M. Torrent, M. Verstraete, and E. Bousquet. "Density functional perturbation theory within noncollinear magnetism." Physical Review. B, 99 (2019): 184404. doi:10.1103/PhysRevB.99.184404 Peer Reviewed verified by ORBi |
| A. Minelli, S. M. Souliou, T. Nguyen-Thanh, A. Romero, J. Serrano, W. I. Hernandez, M. Verstraete, V. Dmitriev, and A. Bosak. "Lattice dynamics and phase stability of rhombohedral antimony under high pressure." Physical Review. B, 100, no. 10 (2019): 104305. doi:10.1103/PhysRevB.100.104305 Peer Reviewed verified by ORBi |
| M. Ersfeld, F. Volmer, P. M. M. C. de Melo, R. de Winter, M. Heithoff, Z. Zanolli, C. Stampfer, M. Verstraete, and B. Beschoten. "Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2." Nano Letters, 19, no. 6 (2019): 4083-4090. doi:10.1021/acs.nanolett.9b01485 Peer Reviewed verified by ORBi |
| N. Pike, A. Dewandre, B. Van Troeye, X. Gonze, and M. Verstraete. "Vibrational and dielectric properties of monolayer transition metal dichalcogenides." Physical Review Materials, 3 (2019): 074009. doi:10.1103/PhysRevMaterials.3.074009 Peer Reviewed verified by ORBi |
| F. Marsusi, N. D. Drummond, and M. Verstraete. "The physics of single-side fluorination of graphene: DFT and DFT + U studies." Carbon, 144 (2019): 615-627. doi:10.1016/j.carbon.2018.12.089 Peer Reviewed verified by ORBi |
| A. Dewandre, M. Verstraete, N. Grobert, and Z. Zanolli. "Spectroscopic properties of few-layer tin chalcogenides." JPhys Materials (2019). doi:10.1088/2515-7639/ab3513 Peer Reviewed verified by ORBi |
| A. Garcia, M. Verstraete, Y. Pouillon, and J. Junquera. "The psml format and library for norm-conserving pseudopotential data curation and interoperability." Computer Physics Communications (2018). doi:10.1016/j.cpc.2018.02.011 Peer Reviewed verified by ORBi |
| M. Tripathi, A. Mittelberger, N. Pike, C. Mangler, J. C. Meyer, M. Verstraete, J. Kotakoski, and T. Susi. "Electron-Beam Manipulation of Silicon Dopants in Graphene." Nano Letters (2018). doi:10.1021/acs.nanolett.8b02406 Peer Reviewed verified by ORBi |
| N. Pike, A. Dewandre, B. Van Troeye, X. Gonze, and M. Verstraete. "Vibrational and dielectric properties of the bulk transition metal dichalcogenides." Physical Review Materials (2018). doi:10.1103/PhysRevMaterials.2.063608 Peer Reviewed verified by ORBi |
| M. J. V. Setten, M. Giantomassi, E. Bousquet, M. Verstraete, D. R. Hamann, X. Gonze, and G.-M. Rignanese. "The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table." Computer Physics Communications (2018). doi:10.1016/j.cpc.2018.01.012 Peer Reviewed verified by ORBi |
| A. Romero and M. Verstraete. "From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys." European Physical Journal B -- Condensed Matter, 91, no. 8 (2018). doi:10.1140/epjb/e2018-90275-5 Peer Reviewed verified by ORBi |
| Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. Verstraete, and S. Blügel. "Hybrid quantum anomalous Hall effect at graphene-oxide interfaces." Physical Review. B, 98, no. 15 (2018). doi:10.1103/PhysRevB.98.155404 Peer Reviewed verified by ORBi |
| G. K. H. Madsen, J. Carrete, and M. Verstraete. "BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients." Computer Physics Communications, 231 (2018): 140-145. doi:10.1016/j.cpc.2018.05.010 Peer Reviewed verified by ORBi |
| M. Di Gennaro, A. L. Miranda, T. Ostler, A. Romero, and M. Verstraete. "Competition of lattice and spin excitations in the temperature dependence of spin-wave properties." Physical Review. B, Condensed Matter, 97 (2018): 214417. doi:10.1103/PhysRevB.97.214417 Peer Reviewed verified by ORBi |
| N. Pike, B. Van Troeye, A. Dewandre, G. Petretto, X. Gonze, G.-M. Rignanese, and M. Verstraete. "Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides." Physical Review. B, 95 (May 2017): 201106. doi:10.1103/PhysRevB.95.201106 Peer Reviewed verified by ORBi |
| J. Z. Zhao, W. Fan, M. Verstraete, Z. Zanolli, J. Fan, X. B. Yang, H. Xu, and S. Y. Tong. "Zhao et al. Reply." Physical Review Letters, 118, no. 23 (2017): 239602. doi:10.1103/PhysRevLett.118.239602 Peer Reviewed verified by ORBi |
| F. Marsusi and M. Verstraete. "Localization of electrons and magnetization in fluoro-graphene: A DFT+ U study." arXiv preprint arXiv:1709.09363 (2017). Peer reviewed |
| G. D'Avino, M. Souto, M. Masino, J. K. H. Fischer, I. Ratera, X. Fontrodona, G. Giovannetti et al. "Conflicting evidence for ferroelectricity." Nature, 547, no. 7662 (2017): 9--E10. doi:10.1038/nature22801 Peer Reviewed verified by ORBi |
| S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze. "Erratum:Temperature dependence of the electronic structure of semiconductors and insulators[J. Chem. Phys. 143, 102813 (2015)]." Journal of Chemical Physics, 146, no. 9 (2017): 099901. doi:10.1063/1.4977571 Peer Reviewed verified by ORBi |
| S. Borghardt, F. Winkler, Z. Zanolli, M. Verstraete, J. Barthel, A. H. Tavabi, R. E. Dunin-Borkowski, and B. E. Kardynal. "Quantitative Agreement between Electron-Optical Phase Images of $WSe_2$ and Simulations Based on Electrostatic Potentials that Include Bonding Effects." Physical Review Letters, 118 (2017): 086101. doi:10.1103/PhysRevLett.118.086101 Peer Reviewed verified by ORBi |
| Q. Tao, B. Loret, B. Xu, X. Yang, W. Rischau, X. Lin, B. I. Fauqué, M. Verstraete, and K. Behnia. "Non-monotonous anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3." Physical Review. B, 94 (2016): 035111. doi:10.1103/PhysRevB.94.035111 Peer Reviewed verified by ORBi |
| M. Ormaza, L. Fernandez, M. Ilyn, A. Magana, B. Xu, M. Verstraete, M. Gastaldo et al. "High Temperature Ferromagnetism in a GdAg2 Monolayer." Nano Letters, 0, no. 0 (2016). doi:10.1021/acs.nanolett.6b01197 Peer Reviewed verified by ORBi |
| J. Z. Zhao, W. Fan, M. Verstraete, Z. Zanolli, J. Fan, X. B. Yang, H. Xu, and S. Y. Tong. "Quasi-One-Dimensional Metal-Insulator Transitions in Compound Semiconductor Surfaces." Physical Review Letters, 117 (2016): 116101. doi:10.1103/PhysRevLett.117.116101 Peer Reviewed verified by ORBi |
| A. Correa, B. Xu, M. Verstraete, and L. Vitali. "Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2." Nanoscale, 8 (2016): 19148-19153. doi:10.1039/C6NR06398E Peer Reviewed verified by ORBi |
| N. Miao, B. Xu, N. Bristowe, D. Bilc, M. Verstraete, and P. Ghosez. "First-Principles Study of the Thermoelectric Properties of SrRuO3." Journal of Physical Chemistry. C, Nanomaterials and interfaces, 120 (2016): 9112. doi:10.1021/acs.jpcc.6b02514 Peer Reviewed verified by ORBi |
| A. Dewandre, O. Hellman, S. Bhattacharya, A. H. Romero, G. K. H. Madsen, and M. Verstraete. "Two-step phase transition in SnSe and the origins of its high power factor from first principles." Physical Review Letters, 117 (2016): 276601. doi:10.1103/PhysRevLett.117.276601 Peer Reviewed verified by ORBi |
| X. Gonze, F. Jollet, F. A. Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze et al. "Recent developments in the ABINIT software package." Computer Physics Communications, 205 (2016): 106-131. doi:10.1016/j.cpc.2016.04.003 Peer Reviewed verified by ORBi |
| S. Lemal, N. Ngoc, J. de Boor, P. Ghosez, J. Varignon, B. Klobes, R. Hermann, and M. Verstraete. "Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes." Physical Review. B, 92 (16 November 2015): 205204. doi:10.1103/PhysRevB.92.205204 Peer Reviewed verified by ORBi |
| A. J. Simbeck, N. Lanzillo, N. Kharche, M. Verstraete, and S. K. Nayak. "Correction to Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires." ACS Nano, 9, no. 6 (2015): 6635--6635. doi:10.1021/acsnano.5b03304 Peer Reviewed verified by ORBi |
| A. H. Romero, E. K. U. Gross, M. Verstraete, and O. Hellman. "Thermal conductivity in PbTe from first principles." Physical Review. B, Condensed Matter and Materials Physics, 91, no. 21 (2015): 214310. doi:10.1103/PhysRevB.91.214310 Peer Reviewed verified by ORBi |
| X. Andrade, D. Strubbe, U. De Giovannini, A. H. Larsen, M. J. T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, and M. Verstraete. "Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems." Physical Chemistry Chemical Physics (2015). doi:10.1039/c5cp00351b Peer Reviewed verified by ORBi |
| M. J. T. Oliveira, B. Mignolet, T. Kus, T. A. Papadopoulos, F. Remacle, and M. Verstraete. "Computational benchmarking for ultrafast electron dynamics: wavefunction methods vs density functional theory." Journal of Chemical Theory and Computation, 11 (2015): 2221 − 2233. doi:10.1021/acs.jctc.5b00167 Peer reviewed |
| S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze. "Temperature dependence of the electronic structure of semiconductors and insulators." Journal of Chemical Physics, 143, no. 10 (2015). doi:10.1063/1.4927081 Peer Reviewed verified by ORBi |
| B. Xu and M. Verstraete. "First Principles Explanation of the Positive Seebeck Coefficient of Lithium." Physical Review Letters, 112 (2014): 196603. doi:10.1103/PhysRevLett.112.196603 Peer Reviewed verified by ORBi |
| A. L. Miranda, B. Xu, O. Hellman, A. H. Romero, and M. Verstraete. "Ab initio calculation of the thermal conductivity of indium antimonide." Semiconductor Science and Technology, 29, no. 12 (2014): 124002. doi:10.1088/0268-1242/29/12/124002 Peer Reviewed verified by ORBi |
| N. Miao, N. Bristowe, B. Xu, M. Verstraete, and P. Ghosez. "First-principles study of the lattice dynamical properties of strontium ruthenate." Journal of Physics: Condensed Matter, 26 (2014): 035401. doi:10.1088/0953-8984/26/3/035401 Peer Reviewed verified by ORBi |
| W. Ibarra Hernández, M. Verstraete, and J.-Y. Raty. "Effect of hydrostatic pressure on the thermoelectric properties of Bi2 Te3." Physical Review. B, Condensed Matter and Materials Physics, 90, no. 24 (2014): 245204. doi:10.1103/PhysRevB.90.245204 Peer Reviewed verified by ORBi |
| S. M. Story, J. J. Kas, F. D. Vila, M. Verstraete, and J. J. Rehr. "Cumulant expansion for phonon contributions to the electron spectral function." Physical Review. B, Condensed Matter and Materials Physics, 90 (2014): 195135. doi:10.1103/PhysRevB.90.195135 Peer Reviewed verified by ORBi |
| G. D'Avino and M. Verstraete. "Are Hydrogen-Bonded Charge Transfer Crystals Room Temperature Ferroelectrics?." Physical Review Letters, 113 (2014): 237602. doi:10.1103/PhysRevLett.113.237602 Peer Reviewed verified by ORBi |
| M. Verstraete. "Ab initio calculation of spin-dependent electron-phonon coupling and transport in iron and cobalt." Journal of Physics: Condensed Matter, 25 (2013): 136001. doi:10.1088/0953-8984/25/13/136001 Peer Reviewed verified by ORBi |
| H. Gomi, K. Ohta, K. Hirose, S. Labrosse, R. Caracas, M. Verstraete, and H. J. W. "The high conductivity of iron and thermal evolution of the Earth's core." Physics of the Earth and Planetary Interiors, 224 (2013): 88. doi:10.1016/j.pepi.2013.07.010 Peer Reviewed verified by ORBi |
| P. Delugas, A. Filippetti, M. Verstraete, I. Pallecchi, D. Marré, and V. Fiorentini. "Doping-induced dimensional crossover and thermopower burst in Nb-doped SrTiO$_3$ superlattices." Physical Review. B, Condensed Matter and Materials Physics, 88 (2013): 045310. doi:10.1103/PhysRevB.88.045310 Peer Reviewed verified by ORBi |
| M. Di Gennaro, S. K. Saha, and M. Verstraete. "Role of Dynamical Instability in the Ab~Initio Phase Diagram of Calcium." Physical Review Letters, 111 (2013): 025503. doi:10.1103/PhysRevLett.111.025503 Peer Reviewed verified by ORBi |
| M. Ormaza, L. Fernandez, S. Lafuente, M. Corso, F. Schiller, B. Xu, M. Diakhate, M. Verstraete, and J. E. Ortega. "LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111)." Physical Review. B, Condensed Matter and Materials Physics, 88 (2013): 125405. doi:10.1103/PhysRevB.88.125405 Peer Reviewed verified by ORBi |
| B. Xu and M. Verstraete. "First-principles study of transport properties in Os and OsSi." Physical Review. B, Condensed Matter, 87 (2013): 134302. doi:10.1103/PhysRevB.87.134302 Peer Reviewed verified by ORBi |
| A. J. Simbeck, N. Lanzillo, N. Kharche, M. Verstraete, and S. K. Nayak. "Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires." ACS Nano (2012). doi:10.1021/nn303950b Peer Reviewed verified by ORBi |
| X. Gonze, M. Verstraete, C. Audouze, M. Torrent, and F. Jollet. "Implementation of Density-Functional Perturbation Theory within ABINIT: Proj ector Augmented-Waves and Spin-Orbit." AIP Conference Proceedings, 1504 (2012): 944-947. doi:10.1063/1.4771852 Peer Reviewed verified by ORBi |
| A. Filippetti, P. Delugas, M. Verstraete, I. Pallecchi, A. Gadaleta, Marré, S. Gariglio, and V. Fiorentini. "Thermopower in oxide heterostructures: The importance of being multiple-band conductors." Physical Review. B, Condensed Matter and Materials Physics (2012). doi:10.1103/PhysRevB.86.195301 Peer Reviewed verified by ORBi |
| L. K. Dash, H. Ness, M. Verstraete, and R. W. Godby. "Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions." Journal of Chemical Physics, 136 (2012): 064708. doi:10.1063/1.3684627 Peer Reviewed verified by ORBi |
| M. Diakhate, R. Hermann, A. Möchel, I. Sergueev, M. Sondergaard, M. Christensen, and M. Verstraete. "Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study." Physical Review. B, Condensed Matter, 84, no. 12 (29 September 2011): 125210. doi:10.1103/PhysRevB.84.125210 Peer Reviewed verified by ORBi |
| M. Verstraete and A. Romero. "A theoretical approach to iron-based superconductors." Annalen der Physik, 523 (2011): 580. doi:10.1002/andp.201110469 Peer Reviewed verified by ORBi |
| N. Helbig, J. I. Fuks, M. Casula, M. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio. "Density functional theory beyond the linear regime: Validating an adiabatic local density approximation." Physical Review. A, Atomic, molecular, and optical physics, 83 (2011): 032503. doi:10.1103/PhysRevA.83.032503 Peer Reviewed verified by ORBi |
| P. Boulet, M. Verstraete, Crocombette, M. Briki, and M.-C. Record. "Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory." Computational Materials Science, 50, no. 3 (2011): 847-851. doi:10.1016/j.commatsci.2010.10.020 Peer Reviewed verified by ORBi |
| M. Corso, M. Verstraete, F. Schiller, M. Ormaza, L. Fernández, T. Greber, M. Torrent, A. Rubio, and J. E. Ortega. "Rare-earth surface alloying: a new phase for GdAu$_2$." Physical Review Letters, 105 (2010): 016101. doi:10.1103/PhysRevLett.105.016101 Peer Reviewed verified by ORBi |
| M. Verstraete. "Phases of Polonium via Density Functional Theory." Physical Review Letters, 104 (2010): 035501. doi:10.1103/PhysRevLett.104.035501 Peer Reviewed verified by ORBi |
| J. Dumont, M. Verstraete, F. Wiame, F. Mirabella, J. Ghijsen, R. Sporken, and X. Gonze. "Demixing processes in AgPd superlattices." Journal of Physics: Condensed Matter, 21 (2009): 315002. doi:10.1088/0953-8984/21/31/315002 Peer Reviewed verified by ORBi |
| M. Verstraete, P. Bokes, and R. W. Godby. "First-Principles conductance of nanoscale junctions from the polarizability of finite systems." Journal of Chemical Physics, 130 (2009): 124715. doi:10.1063/1.3096912 Peer Reviewed verified by ORBi |
| X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval et al. "ABINIT: First-principles approach to material and nanosystem properties." Computer Physics Communications, 180 (2009): 2582-2615. doi:10.1016/j.cpc.2009.07.007 Peer Reviewed verified by ORBi |
| D. Caliste, Y. Pouillon, M. Verstraete, V. Olevano, and X. Gonze. "Sharing electronic structure and crystallographic data with ETSF_IO." Computer Physics Communications (2008). doi:10.1016/j.cpc.2008.05.007 Peer Reviewed verified by ORBi |
| X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, and M. Verstraete. "Specification of an extensible and portable file format for electronic structure and crystallographic data." Computational Materials Science, 43 (2008): 1056-1065. doi:10.1016/j.commatsci.2008.02.023 Peer Reviewed verified by ORBi |
| M. Verstraete, M. Torrent, F. Jollet, G. Zerah, and X. Gonze. "Density Functional Perturbation Threory with Spin-Orbit Coupling: the case of Pb." Physical Review. B, Condensed Matter, 78 (2008): 045119. doi:10.1103/PhysRevB.78.045119 Peer Reviewed verified by ORBi |
| V. Solomko, M. Verstraete, A. Delcorte, B. J. Garrison, X. Gonze, and P. Bertrand. "Modeling the dissociation and ionization of a sputtered organic molecule." Applied Surface Science, 252 (2006): 6459-6462. doi:10.1016/j.apsusc.2006.02.075 Peer Reviewed verified by ORBi |
| M. Verstraete and X. Gonze. "Phonon band structure and electron-phonon interactions in metallic nanowires." Physical Review. B, Condensed Matter, 74 (2006): 153408. doi:10.1103/PhysRevB.74.153408 Peer Reviewed verified by ORBi |
| M. Verstraete and J.-C. Charlier. "Why is Iridium the best substrate for single crystal diamond growth?." Applied Physics Letters, 86 (2005): 191917. doi:10.1063/1.1922571 Peer Reviewed verified by ORBi |
| R. Ferro, J. A. Rodriguez, M. Verstraete, V. Solomko, and P. Bertrand. "Ab-initio density functional study of defect-free and defective CdO." Physica Status Solidi C. Current Topics in Solid State Physics, 2 (2005): 3548. doi:10.1002/pssc.200461816 Peer Reviewed verified by ORBi |
| F. Wiame, J. Dumont, R. Sporken, M. Verstraete, and X. Gonze. "Atomic structure of the Te/Si(100)-2x1 surface." Physical Review. B, Condensed Matter, 72 (2005): 033302. doi:10.1103/PhysRevB.72.033302 Peer Reviewed verified by ORBi |
| X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet et al. "A brief introduction to the ABINIT software project." Zeitschfrift für Kristallographie, 220 (2005): 558-562. doi:10.1524/zkri.220.5.558.65066 Peer Reviewed verified by ORBi |
| M. Verstraete, R. Sporken, R. L. Johnson, F. Wiame, K. Temst, J. Swerts, F. Mirabella, J. Ghijsen, X. Gonze, and J. Dumont. "Structural and electronic properties of Ag--Pd superlattices." Physical Review. B, Condensed Matter and Materials Physics, 70 (2004): 205427. doi:10.1103/PhysRevB.70.205427 Peer Reviewed verified by ORBi |
| M. Verstraete, J. Dumont, F. Mirabella, F. Wiame, K. Temst, J. Swerts, J. Ghijsen, R. Sporken, and X. Gonze. "Electronic structure of Ag-Pd heterostructures." Computational Materials Science, 30 (2004): 34-43. doi:10.1016/j.commatsci.2004.01.007 Peer Reviewed verified by ORBi |
| Y. Breton, M. Verstraete, R. Fleurier, T. Cacciaguerra, J.-C. Charlier, A.-L. Thomann, and J.-P. Salvetat. "Anomalous ESR behavior of carbon nanofilaments grown from palladium seeds." Carbon, 42 (2004): 1049-1052. doi:10.1016/j.carbon.2003.12.011 Peer Reviewed verified by ORBi |
| Y. Breton, R. Fleurier, J.-P. Salvetat, A.-L. Thomann, M. Verstraete, and J.-C. Charlier. "Catalyst consumption during growth of carbon nanofilaments on Pd seeds." Applied Physics Letters, 85 (2004): 5376-5378. doi:10.1063/1.1829381 Peer Reviewed verified by ORBi |
| M. Verstraete and X. Gonze. "Metals at finite temperature: a modified smearing scheme." Computational Materials Science, 30 (2004): 27-33. doi:10.1016/j.commatsci.2004.01.006 Peer Reviewed verified by ORBi |
| M. Verstraete and J.-C. Charlier. "Ab initio study of MoS2 nanotube bundles." Physical Review. B, Condensed Matter, 68 (2003): 45423. doi:10.1103/PhysRevB.68.045423 Peer Reviewed verified by ORBi |
| M. Verstraete and X. Gonze. "First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2." Physical Review. B, Condensed Matter, 68 (2003): 195123. doi:10.1103/PhysRevB.68.195123 Peer Reviewed verified by ORBi |
| X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic et al. "First-principles computation of material properties: the ABINIT software project." Computational Materials Science, 25, no. 3 (2002): 478-492. doi:10.1016/S0927-0256(02)00325-7 Peer Reviewed verified by ORBi |
| M. Verstraete and X. Gonze. "Smearing scheme for finite-temperature electronic-structure calculations." Physical Review. B, Condensed Matter, 65 (2002): 035111. doi:10.1103/PhysRevB.65.035111 Peer Reviewed verified by ORBi |
M. Verstraete. "Long-range dispersion forces between molecules subject to attosecond pulses from ab initio calculations." Paper presented at Workshop Excited States: Electronic Structure and Dynamics, Telluride, United States, July 2017. |
N. Pike, A. Dewandre, B. Van Troeye, X. Gonze, and M. Verstraete. "Origin of the Counterintuitive Dynamic Charge in the Transition Metal Dichalcogenides." Paper presented at 2017 March Meeting of the American Physical Society, March 2017. |
N. Pike, A. Dewandre, and M. Verstraete. "Coupled Boltzmann Equation Solver: Effects of the Electron-Phonon Interaction on the Transport Coefficients." Paper presented at 21st ETSF Workshop on Electronic Excitations, Lund, Sweden, 22 September 2016. |
N. Pike, A. Dewandre, M. Verstraete, B. Van Troeye, and X. Gonze. "Vibrations in the Flat Land- A Study of the Vibrational Properties of the Transition-Metal Dichalcogenides." Paper presented at NanoteC16, Dublin,, Ireland, 03 September 2016. |
N. Pike, A. Dewandre, M. Di Gennaro, and M. Verstraete. "Boltzmann Transport Calculations in Systems with Electron-phonon Coupling." Paper presented at 13th Annual ETSF Young Researchers Meeting, London, United Kingdom, 07 June 2016. |
| J. P. Alvarinhas Batista, A. Castellano, and M. Verstraete. "Machine Learning Assisted Calculation Of Phonon Properties In Layered Systems." Poster session presented at Lavoisier Discussion On 2D Magnetic Materials, Strasbourg, France, 23 January 2023. |
| J. P. Alvarinhas Batista, O. Hellman, and M. Verstraete. "Anharmonic Contributions To Lattice Thermal Conductivity." Poster session presented at Psi-k 2022 Conference, Lausanne, Switzerland, 25 August 2022. |
F. Ricci, S. Lemal, M. Verstraete, and P. Ghosez. "Magnetic instability in heavily n-doped Fe-based Full-Heusler compounds for thermoelectric applications." Poster session presented at Abinit Developers Workshop 2019, Louvain-la-Neuve, Belgium, 22 May 2019. |
S. Lemal, F. Ricci, M. Verstraete, and P. Ghosez. "Doping effects and magnetic instabilities in Full-Heusler Fe2YZ1-xAx." Paper presented at APS March Meeting 2019, Boston (MA), United States, 08 March 2019. |
F. Ricci, A. Martin, A. C. Garcia Castro, J. Bieder, X. He, E. Bousquet, M. Verstraete, and P. Ghosez. "The second-principles MULTIBINIT software project." Paper presented at APS March Meeting 2019, Boston (MA), United States, 08 March 2019. |
F. Ricci, A. Martin, A. C. García Castro, J. Bieder, X. He, E. Bousquet, M. Verstraete, and P. Ghosez. "The second-principles MULTIBINIT software project." Paper presented at EMRS Fall Meeting, Varsovie, Poland, 20 September 2018. |
F. Ricci, S. Lemal, M. Verstraete, and P. Ghosez. "Magnetic instability in heavily n-doped Fe-based Full-Heusler compounds for thermoelectric applications." Poster session presented at International Conference on Thermoelectrics 2018, Pasadena, United States, 05 July 2018. |
F. Ricci, A. Martin, A. Dewandre, S. Lemal, M. Verstraete, and P. Ghosez. "A first preliminary second-principles effective potential in the full-Heusler Fe2Val for thermoelectrics." Paper presented at Second Principles Workshop, Liège, Belgium, 29 May 2018. |
A. Dewandre, N. Pike, T. Ratz, F. Chaltin, B. Van troeye, G. Petretto, X. Gonze, G.-M. Rignanese, and M. Verstraete. "Counterintuitive Dynamic Charge in Transition Metal Dichalcogenides and structural change of their heterostructures." Paper presented at APS March Meeting 2018, Los Angeles, United States, 05 March 2018. |
F. Ricci, S. Lemal, M. Verstraete, and P. Ghosez. "Magnetic instability in heavily n-doped Fe-based Full-Heusler compounds for thermoelectric applications." Paper presented at 1st Workshop on Thermoelectric Transport with Nanowires, Eindhoven, Netherlands, 12 December 2017. |
F. Ricci, S. Lemal, M. Verstraete, and P. Ghosez. "About the electronic properties of Fe2VAl and related thermoelectric compounds." Poster session presented at 36th International Conference on Thermoelectrics (ICT-36), Pasadena, United States, 03 August 2017. |
| S. Lemal, F. Ricci, M. Verstraete, and P. Ghosez. "Thermoelectric properties of heavily-doped Fe2YZ full-Heusler compounds." Poster session presented at International Conference of Thermoelectrics 2017, 31 July 2017. |
F. Ricci, S. Lemal, M. Verstraete, and P. Ghosez. "About the electronic properties of Fe2VAl and related thermoelectric compounds." Paper presented at Thermoelectric Materials : From Theoretical Design to Industrial Application, Cork, Ireland, 06 July 2017. |
T. Ostler, M. Verstraete, M. Di Gennaro, A. Miranda, and A. Romero. "Competition of phonon and magnon effects in the temperature dependence of spinwave stiffness." Paper presented at 21st ETSF Conference on Electronic Excitations, 21 September 2016. |
N. Pike, A. Dewandre, M. Di Gennaro, and M. Verstraete. "Coupling the Electron and Phonon Baths via the Boltzmann Transport Equations." Poster session presented at WE-Heraeus- Seminar on Electrons and Phonons: Interfaces and interactions, Bad Honnef, Germany, 03 April 2016. |
N. Pike, M. Di Gennaro, M. Verstraete, and D. Stroud. "Electron Transport Calculations and Thermoelectric Coefficients of Doped InSb." Poster session presented at Total Energy and Force Methods 2016, Luxembourg, Luxembourg, 11 January 2016. |
N. Miao, N. Bristowe, B. Xu, M. Verstraete, and P. Ghosez. "First-principles Study on the Lattice Dynamics and Thermoelectric Properties of SrRuO3." Paper presented at E-MRS Fall Meeting 2014, Varsovie, Poland, 19 September 2014. |
A. Dewandre and M. Verstraete. "Ab-initio Study of Ferecrystals." Poster session presented at 19th ETSF Workshop on Electronic Excitations - Complex systems in Biology and Nanoscience, Zaragoza, Spain, September 2014. |
N. Miao, B. Xu, M. Verstraete, and P. Ghosez. "Electronic and phonon dispersion curves of incipient ferroelectric KTaO3 including spin-orbit coupling." Poster session presented at Fundamental Physics of ferroelectrics and related materials, Aimes, United States, 30 January 2013. |
N. Miao, B. Xu, N. Bristowe, M. Verstraete, and P. Ghosez. "First-principles study of the structural and dynamical properties of SrRuO3." Poster session presented at Fundamental Physics of ferroelectrics and related materials, Aimes, United States, 30 January 2013. |
N. Miao, B. Xu, N. Bristowe, M. Verstraete, and P. Ghosez. "First-principles study of the structural and dynamical properties of SrRuO3." Poster session presented at XVI International Workshop on Computational Physics and Materials Science : total energy and force methods (Total Energy XVI), Trieste, Italy, 12 January 2013. |
B. Xu, M. Diakhate, A. Fillippetti, and M. Verstraete. "Ab initio thermoelectric properties." Paper presented at Vibrational Coupling: most important, often ignored, and a challenge for ab-initio, Lausanne, Switzerland, November 2012. |
B. Xu and M. Verstraete. "Calculation of Thermoelectric Properties from First-Principles." Poster session presented at The 31st International & 10th European Conference on Thermoelectrics, Aalborg, Denmark, July 2012. |
B. Xu, P. Ghosez, and M. Verstraete. "First-Principles Seebeck Calculation: Implementing a general formula for the calculation of the Seebeck coefficient from first-principles." Paper presented at Fourth International Oxide Workshop, Santander, Spain, May 2012. |
B. Xu, M. Diakhate, M. Verstraete, and P. Ghosez. "First-principles study of thermoelectric properties in SrTiO3 and FeSb2." Poster session presented at Workshop on New Materials for Renewable Energy, Trieste, Italy, October 2011. |
B. Xu, M. Verstraete, and P. Ghosez. "First-Principles Study of Electron-Phonon Coupling in STO and 2DEG." Paper presented at Third International Oxide Workshop, Olbia, Italy, May 2011. |
B. Xu and M. Verstraete. "Study of Thermoelectric Properties of n-type Doped STO from Linear Response Theory." Poster session presented at 5th International ABINIT Developer Workshop, Han-sur-Lesse, Belgium, April 2011. |
D. Bilc, M. Verstraete, P. Alves, P. Delugas, G. Madsen, and P. Ghosez. "Electronic transport properties within Boltzmann transport formalism." Poster session presented at 5th International Abinit Developer Workshop, Han-sur-Lesse, Belgium, April 2011. |
S. Kumar Saha, M. Diakhate, M. Verstraete, and P. Ghosez. "The self-consistent ab-initio Lattice Dynamical Method interfaced with ABINIT and QE." Poster session presented at 5th International Abinit Developer Workshop, Han-sur-Lesse, Belgium, April 2011. |
| M. Verstraete and Z. Zanolli. "Density Functional Perturbation Theory." In Computing Solids: Models, Ab-initio Methods and Supercomputing, Lecture Notes of the 45th Spring School 2014edited by S. Blügel, N. Helbig, V. Meden, and D. Wortmann, 2.1 - C2.29. Schriften des Forschungszentrums Jülich, 2014. Peer reviewed |
M. Verstraete. "Ab initio phonon limited transport." Paper presented at APS March Meeting 2016, Baltimore, United States, 2016. |
