Pressure-induced structural, electronic, and magnetic effects inBiFeO3

2008/10/05 by O. E. Gonzalez-Vazquez, O. E. González-Vázquez, Jorge Íñiguez +1
Chemistry · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Algorithm #Chemistry #Computer science #Condensed matter physics #Crystallography #Dielectric #Distortion (music) #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Materials science #Multiferroics #Multiferroics and related materials #Optoelectronics #Physics #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.79.064102

published as Phys. Rev. B 79, 064102 (2009) · 4 pages with 4 figures embedded. More information at http://www.icmab.es/dmmis/leem/jorge

arxiv created 2008/10/05 · openalex publication_date 2009/02/05 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We present a first-principles study of multiferroic BiFeO₃ at high pressures. Our work reveals the main structural (change in Bi's coordination and suppression of the ferroelectric distortion), electronic (spin crossover and metallization), and magnetic (loss of order) effects favored by compression and how they are connected. Our results are consistent with the striking manifold transition observed experimentally by Gavriliuk et al. [Phys. Rev. B 77, 155112 (2008)] and provide an explanation for it.

Citations

• Theoretical investigation of magnetoelectric behavior inBiFeO3
• βphase andγ−βmetal-insulator transition in multiferroicBiFeO3
• Projector augmented-wave method
• Mechanisms of Exchange Bias with MultiferroicBiFeO3Epitaxial Thin Films
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Self-interaction correction to density-functional approximations for many-electron systems
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set