Gomez Ortiz, F., Zabalo Alonso, A., Glazer, A. M., McCabe, E. E., Romero, A., & Bousquet, E. (01 February 2026). Structural chirality and natural optical activity across the α to β phase transition in SiO2 and AlPO4 from first principles. Journal of Applied Crystallography, 59 (1), 225-231. doi:10.1107/s1600576726000245 |
Routaray, R. R., Bousquet, E., Giantomassi, M., & Gonze, X. (27 August 2025). Correct space group determination of 2D materials. Physical Review Materials, 9 (8), 084003. doi:10.1103/dj5c-d24m |
Fava, M., McCabe, E., Romero, A., & Bousquet, E. (May 2025). Phonon-driven mechanism for the chiral phase transition of K3NiO2. Physical Review. B, 111 (17), 174102. doi:10.1103/PhysRevB.111.174102 |
Bousquet, E., Fava, M., Romestan, Z., Gomez Ortiz, F., McCabe, E. E., & Romero, A. (18 March 2025). Structural chirality and related properties in periodic inorganic solids: review and perspectives. Journal of Physics: Condensed Matter, 37 (16), 163004. doi:10.1088/1361-648X/adb674 |
Hassani, H., Bousquet, E., He, X., Partoens, B., & Ghosez, P. (16 February 2025). The anti-distortive polaron as an alternative mechanism for lattice-mediated charge trapping. Nature Communications, 16 (1), 1688. doi:10.1038/s41467-025-56791-0 |
Gomez Ortiz, F., Fava, M., McCabe, E. E., Romero, A., & Bousquet, E. (November 2024). Structural chirality measurements and computation of handedness in periodic solids. Physical Review. B, 110 (17), 174112. doi:10.1103/PhysRevB.110.174112 |
Liang, Y., Zhang, Y., Tong, W., Ghosez, P., Bousquet, E., & Spreitzer, M. (November 2024). Theoretical investigations on exploring Si-based heterostructures with cubic and ground-state perovskites. Results in Physics, 66, 108022. doi:10.1016/j.rinp.2024.108022 |
Boutiche, S., He, X., Djani, H., & Bousquet, E. (August 2024). First-Principles Investigations of the Structural Phases of Low-Spin State of BiCoO3. Physica Status Solidi B. Basic Research, 261 (8), 2400131. doi:10.1002/pssb.202400131 |
Lang, L., Tavadze, P., Tellez, A., Bousquet, E., He, X., Muñoz, F., Vasquez, N., Herath, U., & Romero, A. (April 2024). Expanding PyProcar for new features, maintainability, and reliability. Computer Physics Communications, 297, 109063. doi:10.1016/j.cpc.2023.109063 |
Tellez-Mora, A., He, X., Bousquet, E., Wirtz, L., & Romero, A. (23 January 2024). Systematic determination of a material’s magnetic ground state from first principles. npj Computational Materials, 10 (1), 20. doi:10.1038/s41524-024-01202-z |
Bousquet, E., Lelièvre-Berna, E., Qureshi, N., Soh, J.-R., Spaldin, N. A., Urru, A., Verbeek, X. H., & Weber, S. F. (12 January 2024). On the sign of the linear magnetoelectric coefficient in Cr2O3. Journal of Physics: Condensed Matter, 36 (15), 155701. doi:10.1088/1361-648X/ad1a59 |
Bennett, D., Chaudhary, G., Slager, R.-J., Bousquet, E., & Ghosez, P. (24 March 2023). Polar meron-antimeron networks in strained and twisted bilayers. Nature Communications, 14 (1), 1629. doi:10.1038/s41467-023-37337-8 |
Bennett, D., Tanner, D., Ghosez, P., Janolin, P.-E., & Bousquet, E. (2022). Generalized relation between electromechanical responses at fixed voltage and fixed electric field. Physical Review. B, 106, 174105. doi:10.1103/PhysRevB.106.174105 |
Wuttig, M., Schön, C.-F., Schumacher, M., Robertson, J., Golub, P., Bousquet, E., Gatti, C., & Raty, J.-Y. (2022). Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism. Advanced Functional Materials, 32 (2), 2110166. doi:10.1002/adfm.202110166 |
Bousquet, E., Hamdi, H., Aguado-Puente, P., Salje, E. K. H., Artacho, E., & Ghosez, P. (2020). First-principles characterization of single-electron polaron in WO3. Physical Review Research, 2, 012052. doi:10.1103/PhysRevResearch.2.012052 |
Goian, V., Held, R., Bousquet, E., Yuan, Y., Melville, A., Zhou, H., Gopalan, V., Ghosez, P., Spaldin, N. A., Schlom, D. G., & Kamba, S. (2020). Making EuO multiferroic by epitaxial strain engineering. Communications Materials, 1, 74. doi:10.1038/s43246-020-00075-1 |
Hortensius, J. R., Afanasiev, D., Sasani, A., Bousquet, E., & Caviglia, A. D. (2020). Ultrafast strain engineering and coherent structural dynamics from resonantly driven optical phonons in LaAlO3. npj Quantum Materials, 5, 95. doi:10.1038/s41535-020-00297-z |
Popov, M. N., Spitaler, J., Veerapandiyan, V. K., Bousquet, E., Hlinka, J., & Deluca, M. (2020). Raman spectra of fine-grained materials from first principles. npj Computational Materials, 6, 121. doi:10.1038/s41524-020-00395-3 |
Romero, A., Allan, D. C., Amadon, B., Antonius, G., Applencourt, T., Baguet, L., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Bruneval, F., Brunin, G., Caliste, D., Côté, M., Denier, J., Dreyer, C., Ghosez, P., Giantomassi, M., Gillet, Y., ... Gonze, X. (2020). ABINIT: Overview and focus on selected capabilities. Journal of Chemical Physics, 152 (12), 124102. doi:10.1063/1.5144261 |
Schmitt, M., Zhang, Y., Mercy, A., Bousquet, E., & Ghosez, P. (17 October 2019). Canonical Jahn-Teller Distortion Notations: Understanding Structural-Electronic Interplays in e1g Perovskites [Paper presentation]. 2019 Workshop on Transition Metal Oxide Physics Hotel Bristol, Stresa, Italy, Stresa, Italy. |
Djani-Ait, H., García Castro, A. C., Tong, W., Barone, P., Bousquet, E., Picozzi, S., & Ghosez, P. (2019). Rationalizing and engineering Rashba spin-splitting in ferroelectric oxides. npj Quantum Materials, 4, 51. doi:10.1038/s41535-019-0190-z |
Liu, J., Jia, E., Wang, L., Stoerzinger, K. A., Zhou, H., Tang, C. S., Yin, X., He, X., Bousquet, E., Bowden, M. E., Wee, A. T. S., Chambers, S. A., & Du, Y. (2019). Tuning the Electronic Structure of LaNiO3 through Alloying with Strontium to Enhance Oxygen Evolution Activity. Advanced Science, 6, 1901073. doi:10.1002/advs.201901073 |
Parkelj Potočnik, T., Zupanič, E., Tong, W., Bousquet, E., Diaz Fernandez, D., Koster, G., Ghosez, P., & Spreitzer, M. (2019). Atomic structure of Sr/Si(0 0 1)(1 × 2) surfaces prepared by Pulsed laser deposition. Applied Surface Science, 471, 664-669. doi:10.1016/j.apsusc.2018.12.027 |
Schmitt, M., Zhang, Y., Mercy, A., Bousquet, E., & Ghosez, P. (28 June 2018). LaMnO3 Revisited [Paper presentation]. The XXIVth International Symposium on the Jahn-Teller Effect, Santander, Spain. |
Setten, M. J. V., Giantomassi, M., Bousquet, E., Verstraete, M., Hamann, D. R., Gonze, X., & Rignanese, G.-M. (2018). The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. Computer Physics Communications. doi:10.1016/j.cpc.2018.01.012 |
Ming Yang, A. K., García Castro, A. C., Borisov, P., Bousquet, E., Lederman, D., Romero, A. H., & Cen, C. (August 2017). Room temperature ferroelectricity in fluoroperovskite thin films. Scientific Reports, 7, 7182. doi:10.1038/s41598-017-07834-0 |
Sando, D., Yang, Y., Bousquet, E., Carrétéro, C., Garcia, V., Fusil, S., Dolfi, D., Barthélémy, A., Ghosez, P., Bellaiche, L., & Bibes, M. (29 February 2016). Large elasto-optic effect and reversible electrochromism in multiferroic BiFeO3. Nature Communications, 7, 10718. doi:10.1038/ncomms10718 |
Varignon, J., Bristowe, N., Bousquet, E., & Ghosez, P. (20 October 2015). Coupling and electrical control of structural, orbital and magnetic orders in perovskites. Scientific Reports, 5, 15364. doi:10.1038/srep15364 |
Bristowe, N., Varignon, J., Fontaine, D., Bousquet, E., & Ghosez, P. (2015). Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites. Nature Communications, 6, 6677. doi:10.1038/ncomms7677 |
Bousquet, E. (2008). First-Principles study of ferroelectric oxide nanostructures [Doctoral thesis, Université de Liège]. ORBi-University of Liège. https://orbi.uliege.be/handle/2268/314816 |