Energetics of oxygen-octahedra rotations in perovskite oxides from first principles
作者： Peng Chen , Mathieu N. Grisolia , Hong Jian Zhao , Otto E. González-Vázquez , L. Bellaiche
DOI: 10.1103/PHYSREVB.97.024113
关键词:
摘要: We use first-principles methods to investigate the energetics of oxygen-octahedra rotations in ABO 3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt …
arxiv.org
harvard.edu
sci-hub.se 参考文章(85)
P Bouvier, J Kreisel, Pressure-induced phase transition in LaAlO3 Journal of Physics: Condensed Matter. ,vol. 14, pp. 3981- 3991 ,(2002) , 10.1088/0953-8984/14/15/312
Jorge Íñiguez, David Vanderbilt, L. Bellaiche, First-principles study of ( BiScO 3 ) 1 − x − ( PbTiO 3 ) x piezoelectric alloys Physical Review B. ,vol. 67, pp. 224107- ,(2003) , 10.1103/PHYSREVB.67.224107
A. R. Akbarzadeh, I. Kornev, C. Malibert, L. Bellaiche, J. M. Kiat, Combined theoretical and experimental study of the low-temperature properties of BaZrO 3 Physical Review B. ,vol. 72, pp. 205104- ,(2005) , 10.1103/PHYSREVB.72.205104
Jeffrey G. Rau, Eric Kin-Ho Lee, Hae-Young Kee, Spin-Orbit Physics Giving Rise to Novel Phases in Correlated Systems: Iridates and Related Materials Annual Review of Condensed Matter Physics. ,vol. 7, pp. 195- 221 ,(2016) , 10.1146/ANNUREV-CONMATPHYS-031115-011319
Yijia Gu, Karin Rabe, Eric Bousquet, Venkatraman Gopalan, Long-Qing Chen, Phenomenological thermodynamic potential for CaTiO 3 single crystals Physical Review B. ,vol. 85, pp. 064117- ,(2012) , 10.1103/PHYSREVB.85.064117
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
M. Posternak, R. Resta, A. Baldereschi, Role of covalent bonding in the polarization of perovskite oxides: The case of KNbO3 Physical Review B. ,vol. 50, pp. 8911- 8914 ,(1994) , 10.1103/PHYSREVB.50.8911
Simon A T Redfern, High-temperature structural phase transitions in perovskite Journal of Physics: Condensed Matter. ,vol. 8, pp. 8267- 8275 ,(1996) , 10.1088/0953-8984/8/43/019
Harold T. Stokes, Erich H. Kisi, Dorian M. Hatch, Christopher J. Howard, Group-theoretical analysis of octahedral tilting in ferroelectric perovskites. Acta Crystallographica Section B-structural Science. ,vol. 58, pp. 934- 938 ,(2002) , 10.1107/S0108768102015756
G. Catalan, Progress in perovskite nickelate research Phase Transitions. ,vol. 81, pp. 729- 749 ,(2008) , 10.1080/01411590801992463