My main research objectives are in understanding and designing new magnetic and multiferroic multifunctional materials using first-principles methods. To that end I use the combination of the development of new theoretical methods for magnetism within the density functional theory (DFT) and their use for the modelling of technologically appealing exotic material properties.
Presently I'm developing new capabilities in the ABINIT code such as finite magnetic field, constrained magnetic moment or density functional perturbation theory in order to handle magnetic and magnetoelectric responses in crystals.
The main crystal systems I'm looking on are:
- Ferroelectric materials.
- Multiferroic materials.
- Magnetoelectric materials.
- Ferrotoroidic materials.
- Non-collinear magnets.
- New phenomena at the interface between the aforementioned systems.
LIST OF PUBLICATIONS:
- Applied Physics Letters 88, p. 112906 (2006), “Finite-size effects in BaTiO3 nanowires”,
G. Geneste, E. Bousquet, J. Junquera and P. Ghosez.
- Physical Review B 73, p. 094110 (2006), “Direct evidence for ferroelectric polar distortion in ultrathin lead titanate perovskite films”, L. Despont, C. Koitzsch, F. Clerc, M. G. Garnier, P. Aebi, C. Lichtensteiger, J.-M. Triscone, F. J. Garcia de Abajo, E. Bousquet and Ph. Ghosez.
- Physical Review B 74, p. 180101(R) (2006), “First-principles study of barium titanate under hydrostatic pressure”, E. Bousquet and P. Ghosez.
- Nature 452, p. 732 (2008), “Improper ferroelectricity in perovskite oxide artificial superlattices”, E. Bousquet, M. Dawber, N. Stucki, C. Lichtensteiger, P. Hermet, S. Gariglio, J-M. Triscone and P.Ghosez.
- Journal of Computational and Theoretical Nanoscience 5, p. 517 (2008), “New insight into the concept of ferroelectric correlation volume”, G. Geneste, E. Bousquet and Ph. Ghosez
- Journal of Physics: Condensed Matter 20, p. 255229 (2008), “Phonons of orthorhombic CaMnO3 from first-principles”, S. Bhattarcharjee, E. Bousquet and Ph. Ghosez
- Physical Review Letters 102, p. 117602 (2009), “Engineering multiferroism in CaMnO3”, S. Bhattarcharjee, E. Bousquet and Ph. Ghosez.
- Journal of Solid State Chemistry, 182, p. 2762 (2009), “Correlation between optical constant and crystal chemical parameters of ZrW2O8”, Robert D. Shannon, Reinhard X. Fischer, Olaf Medenbach, Eric Bousquet, Philippe Ghosez.
- Physical Review Letters 104, p. 037601 (2010), “Strain-induced ferroelectricity in simple rocksalt binary oxides”, E. Bousquet, N. A. Spaldin and Ph. Ghosez
- Physical Review B 82, p. 045426 (2010), “First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices”, E. Bousquet, J. Junquera and Ph. Ghosez.
- Physical Chemistry Chemical Physics, 12, p. 15512 (2010), “LiMSO4F (M = Fe, Co and Ni): promising new positive electrode materials through the DFT microscope”, C. Frayret, A. Villesuzanne, N. Spaldin, E. Bousquet, J-N. Chotard, N. Recham and J-M. Tarascon.
- Physical Review B 82, p. 220402(R) (2010), Editor's Suggestion, “J dependence in the LSDA+U treatment of noncollinear magnets”, E. Bousquet and N. Spaldin.
- Physical Review Letters 106, p. 107202 (2011), “Unexpectedly large electronic contribution to linear magnetoelectricity”, E. Bousquet, N. Spaldin and K. Delaney.
- Physical Review Letters 107, p. 197603 (2011), “Induced magnetoelectric response in Pnma perovskites”, E. Bousquet and N. Spaldin.
- Physical Review B 85, p. 064112 (2012), “First-principles study of structural and vibrational properties of SrZrO3”, S. Amisi, E. Bousquet, K. Katcho and Ph. Ghosez.
- Physical Review B 85, p. 064117 (2012), “A phenomenological thermodynamic potential for CaTiO3 single crystal”, Y. Gu, K. Rabe, E. Bousquet, V. Gopalan, L-Q. Chen.
- Physical Review B 85, p.214120 (2012), “Incipient ferroelectricity in 2.3% tensile-strained CaMnO3 films”, T. Günter, E. Bousquet, A. David, Ph. Boullay, Ph. Ghosez, W. Prellier and M. Fiebig.
- Physical Review B 86, p. 054107 (2012), “First-principles study of the ferroelectric Aurivillius Bi2WO6”, H. Djani, E. Bousquet, A. Kellou and Ph. Ghosez.
- Physical Review B, 86 p. 094413 (2012) “Spin canting and single ion anisotropy in multiferroics”, C. Weingart, N. Spaldin and E. Bousquet.View in ORBI
- Physical Review Letters, 109 p. 197203 (2012) “Linear Magnetoelectric Effect by Orbital Magnetism”, A. Scaramucci, E. Bousquet, M. Fechner, M. Mostovoy and N. Spaldin. View in ORBI
- Physical Review B, 88 p. 094429 (2013) “Monopole-based formalism for the diagonal magnetoelectric response”, N. A. Spaldin, M. Fechner, E. Bousquet, A. Balatsky and L. Nordström. View in ORBI
- Physical Review B, 88 p. 174426 (2013) “Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained LaMnO3.”, J. H. Lee, K. T. Delaney,E. Bousquet, N. A. Spaldin and K. M. Rabe. View in ORBI
- MRS Bulletin, 38 p. 1048 (2013) “New developments in artificially layered ferroelectric oxide superlattices”, M. Dawber and E. Bousquet. View in ORBI
- Physical Review B, 89 p. 104107 (2014), "Geometric ferroelectricity in fluoroperovskites", A. C. Garcia Castro, N. A. Spaldin, A. H. Romero and E. Bousquet. View in ORBI
- Physical Review B, 90 p. 064113 (2014), "First-principles study of vibrational and noncollinear magnetic properties of the perovskite to postperovskite pressure transition of NaMnF3", A. C. Garcia Castro, A. H. Romero and E. Bousquet. View in ORBI.
- Comptes Rendus Physique, 16, p. 153 (2015), "Novel magneto-electric multiferroics from first-principles calculations", J. Varignon, N. Bristowe, E. Bousquet and Ph. Ghosez. View in ORBI
- Physica Status Solidi B, 252 p. 689 (2015), "Noncollinear magnetism in post-perovskites from first-principles: Comparison between CaRhO3 and NaNiF3", A. C. Garcia Castro, A. H. Romero and E. Bousquet View in ORBI.
- Nature Communication 6, p. 6677 (2015), "Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites", N. C. Bristowe, J. Varignon, D. Fontaine, E. Bousquet and Ph. Ghosez. View in ORBI
- Scientific Reports 5, p. 15364 (2015) , "Coupling and electrical control of structural, orbital and magnetic orders in perovskites", J. Varignon, N. C. Bristowe, E. Bousquet and Ph. Ghosez.
- Chemistry of Materials 27, p. 8298 (2015), "Proper Ferroelectricity in the Dion-Jacobson Material CsBi2Ti2NbO10: Experiment and Theory ", E. E. McCabe, E. Bousquet, C. P. J. Stockdale, C. A. Deacon, T. T. Tran, P. Shiv Halasyamani, M. C. Stennett, and N. C. Hyatt.
- Euro Physics Letter 112 p. 37006 (2015), “Ferroelectric instability in nanotubes and spherical nanoshells”, R. Qiu, E. Bousquet and A. Cano.
- Physical Review B 93, p. 045405 (2016), “Spin texture induced by oxygen vacancies in strontium perovskite (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO3”, A. C. Garcia Castro, M. G. Vergniory, E. Bousquet and A. H. Romero.
- Journal of Physics Condensed Matter 28, p. 123001 (2016), Topical Review on “Non-collinear magnetism in multiferroic perovskites”, A. Cano and E. Bousquet.
- Nature Communication 7 p. 10718 (2016), “Large elasto-optic effect and reversible electrochromism in multiferroic BiFeO3”, D. Sando, Y. Yang, E. Bousquet, C. Carrétéro, V. Garcia, S. Fusil, D. Dolfi, A. Barthélémy, Ph. Ghosez and M. Bibes.
- Physical Review Letters 116, p.117202 (2016), “Strain-Engineered Multiferroicity in Pnma NaMnF3 Fluoroperovskite”, A. C. Garcia Castro, A. H. Romero and E. Bousquet.
- Computer Physics Communication 205, p. 106 (2016), “Recent developments in the ABINIT software package”, X. Gonze et al.
- Physical Review Letters 116,
p.
227601
(2016), “Unveiling the room-temperature magnetoelectricity of
Troilite FeS”, F. Ricci and E.
Bousquet. View in ORBI
- Chemical Communication 52,
p. 10980 (2016), “NdBaScO4: aristotype of a new family of
ferroelectrics?”, A. K. Cochrane, M. Telfer, C. A. L. Dixon, W.
Zhang, P. S. Halasyamani, E. Bousquet and Ph. Lightfoot. View in ORBI
- Physical Review B 94, p. 245124 (2016), "First-principles reinvestigation of WO3", H. Hamdi, E. Salje, Ph. Ghosez and E. Bousquet. View in ORBI
- J Phys. Condens. Matter 29, p. 305801 (2017), "Pressure-induced insulator-metal transition in EuMnO3", R. Qiu, E. Bousquet and A. Cano. View in ORBI
- Scientific Reports 7, p.7182 (2017), "Room temperature ferroelectricity in fluoroperovskite thin films", M. Yang, Amit KC, A. C. Garcia Castro, P. Borisov, E. Bousquet, D. Lederman, A. H. Romero, C. Cen. View in ORBI
- Computer Physics Communication 226, 39 (2018), “The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table”, M.J. van Setten, M. Giantomassi, E. Bousquet, M.J. Verstraete, D.R. Hamann, X. Gonze and G-M. Riganese.
- Journal of Physics Condensed Matter, 30, 255701 (2018), “First-principles study of strain-induced Jahn-Teller distortions in BaFeO3”, I. Cherair, E. Bousquet, M. M. Schmitt, N. Iles and A. Kellou.
- Journal of Chemical Theory and Computation 14, 4455 (2018), “Firefly Algorithm Applied to Non-collinear Magnetic Materials Prediction”, A. Payne. G. Avedano-Franco, E. Bousquet and A. H. Romero.
- Physical Review Letters 121, 117601 (2018), “Direct magnetization-polarization coupling in BaCuF4” A. C. Garcia-Castro, W. Ibarra-Hernandez, E. Bousquet and A. H. Romero.
- Chemical Communications 55, 2609 (2019), “Tuning octahedral tilts and the polar nature of A-site deficient perovskites”, D. Beqiri, V. Cascos, J. Roberts-Watts, E. R. Clark, E. Bousquet, N. C. Bristowe and E. E. McCabe.
- Physical Review B 99, 184404 (2019), Editor's Suggestion, “Density functional perturbation theory within noncollinear magnetism”, F. Ricci, S. Prokhorenko, M. Torrent, M. J. Verstraete and E. Bousquet.
- Applied Surface Science 471, 664 (2019), “Atomic structure of Sr/Si(0 0 1)(1×2) surfaces prepared by Pulsed laser deposition”, Tjaša Parkelj Poto?nik, Erik Zupani?, Wen-Yi Tong, Eric Bousquet, Daniel Diaz Fernandez, Gertjan Koster, Philippe Ghosez, Matjaž Spreitzer.
- Physical Review B 100, 104102 (2019), “Atomic scale measurement of polar entropy”, Debangshu Mukherjee, Sergei Prokhorenko, Leixin Miao, Ke Wang, Eric Bousquet, Venkatraman Gopalan, Nasim Alem.
- npj Quantum Materials, 4, 51 (2019), “Rationalizing and engineering Rashba spin-splitting in ferroelectric oxides”, Hania Djani, Andres Camilo Garcia-Castro, Wen-Yi Tong, Paolo Barone, Eric Bousquet, Silvia Picozzi and Philippe Ghosez.
- Advanced Science 6, 1901073 (2019), “Tuning the Electronic Structure of LaNiO3 through Alloying with Strontium to Enhance Oxygen Evolution Activity”, Jishan Liu, Endong Jia, Le Wang, Kelsey A. Stoerzinger, Hua Zhou, Chi Sin Tang, Xinmao Yin, Xu He, Eric Bousquet, Mark E. Bowden, Andrew T. S. Wee, Scott A. Chambers, and Yingge Du.
- Physical Chemistry Chemical Physics 21, 21932 (2019), “Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm”, Adam Payne, Guillermo Avedano-Franco, Xu He, Eric Bousquet and Aldo H. Romero.
- Physical Review B 100, 144201 (2019): “Giant photoinduced lattice distortion in oxygen-vacancy-ordered SrCoO2.5 thin films”, Bingbing Zhang, Xu He, Jiali Zhao, Can Yu, Haidan Wen, Sheng Meng, Eric Bousquet, Yuelin Li, Kuijuan Jin, Ye Tao and Haizhong Guo.
- Computer Physics Communications 248, 1070 (2020), “The ABINIT project: impact, environment and recent developments”, Xavier Gonze et al.
- Physical Review Research 2, 012052(R) (2020), “First-principles characterization of single electron polaron in WO3”, E. Bousquet, H. Hamdi, P. Aguado-Puente, E. K. H. Salje, E. Artacho and Ph. Ghosez.
- Computer Physics Communications 251, 107080 (2020), “PyProcar: A Python library for electronic structure pre/post-processing”, Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Mun?oz and Aldo H. Romero.
- Journal of Chemical Physics 152, 124102 (2020), “ABINIT: Overview and focus on selected capabilities”, A. H. Romero, et al..
- Physical Review B 101, 134113 (2020), “Bi2W2O9: A potentially antiferroelectric Aurivillius phase”, H. Djani, E. E. McCabe, W. Zhang, P. S. Halasyamani, A. Feteira, J. Bieder, E. Bousquet and Ph. Ghosez.
- npj Computational Materials 6, 121 (2020), “Raman spectra of fine-grained materials from first principles”, M. N. Popov, J. Spitaler, V. K. Veerapandiyan, E. Bousquet, J. Hlinka, and M. Deluca.
