Publications and communications of Matthieu Verstraete

F. Knoop, N. Shulumba, A. Castellano, J. P. Alvarinhas Batista, R. Farris, M. Verstraete, M. Heine et al. "TDEP: Temperature Dependent Effective Potentials." Journal of Open Source Software, 9, no. 94 (01 February 2024): 1-7. doi:10.21105/joss.06150

J. Kapeghian, D. Amoroso, C. A. Occhialini, L. G. P. Martins, Q. Song, J. S. Smith, J. J. Sanchez et al. "Effects of pressure on the electronic and magnetic properties of bulk NiI2." Physical Review. B, 109, no. 1 (2024). doi:10.1103/PhysRevB.109.014403

P. M. M. C. de Melo, J. C. de Abreu, B. Guster, M. Giantomassi, Z. Zanolli, X. Gonze, and M. Verstraete. "High-throughput analysis of Fröhlich-type polaron models." npj Computational Materials, 9, no. 1 (December 2023). doi:10.1038/s41524-023-01083-8

S. Meyer, B. Xu, M. Verstraete, L. Bellaiche, and B. Dupé. "Spin-current driven Dzyaloshinskii-Moriya interaction in multiferroic ${\mathrm{BiFeO}}_{3}$ from first principles." Physical Review. B, 108 (July 2023): 024403. doi:10.1103/PhysRevB.108.024403

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

I. Pallecchi, F. Caglieris, M. Ceccardi, N. Manca, D. Marré, L. Repetto, M. Schott et al. "Investigation and field effect tuning of thermoelectric properties of SnSe2 flakes." Physical Review Materials, 7, no. 5 (May 2023). doi:10.1103/PhysRevMaterials.7.054004

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

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

D. Amoroso, B. Dupé, and M. Verstraete. "Unraveling the role of Sm 4f electrons in the magnetism of SmFeO3." Physical Review. B, 107, no. 10 (March 2023). doi:10.1103/PhysRevB.107.104427

S. Varghese, J. D. Mehew, A. Block, D. S. Reig, P. Woźniak, R. Farris, Z. Zanolli et al. "A pre-time-zero spatiotemporal microscopy technique for the ultrasensitive determination of the thermal diffusivity of thin films." Review of Scientific Instruments, 94, no. 3 (01 March 2023): 034903. doi:10.1063/5.0102855

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

J. H. Garcia, J. You, M. García-Mota, P. Koval, P. Ordejón, R. Cuadrado, M. Verstraete, Z. Zanolli, and S. Roche. "Electrical control of spin-polarized topological currents in monolayer WTe2." Physical Review. B, 106, no. 16 (15 October 2022). doi:10.1103/PhysRevB.106.L161410

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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).

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

F. Marsusi and M. Verstraete. "Localization of electrons and magnetization in fluoro-graphene: A DFT+ U study." arXiv preprint arXiv:1709.09363 (2017).

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

M. Verstraete and A. Romero. "A theoretical approach to iron-based superconductors." Annalen der Physik, 523 (2011): 580. doi:10.1002/andp.201110469

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

M. Verstraete. "Phases of Polonium via Density Functional Theory." Physical Review Letters, 104 (2010): 035501. doi:10.1103/PhysRevLett.104.035501

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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.

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.