TY - JOUR
T1 - General rule for displacive phase transitions in perovskite compounds revisited by first principles calculations
AU - Tohei, T.
AU - Kuwabara, A.
AU - Yamamoto, T.
AU - Oba, F.
AU - Tanaka, I.
N1 - Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2005/1/28
Y1 - 2005/1/28
N2 - A recent high pressure experiment on LaAlO3 has revealed that the compound is an exception for the "general rule" of displacive phase transition associated with zone-boundary phonons. In the present study, the experimental result is successfully confirmed by first principles calculations. The pressure dependence of phonon frequencies as well as the phase transition pressure is quantitatively well reproduced. We found that the behavior is not peculiar to LaAlO3 but rather ubiquitous. RAlO 3 (R = La, Nd, Sm, and Gd) and LaGaO3 can be classified in the same group.
AB - A recent high pressure experiment on LaAlO3 has revealed that the compound is an exception for the "general rule" of displacive phase transition associated with zone-boundary phonons. In the present study, the experimental result is successfully confirmed by first principles calculations. The pressure dependence of phonon frequencies as well as the phase transition pressure is quantitatively well reproduced. We found that the behavior is not peculiar to LaAlO3 but rather ubiquitous. RAlO 3 (R = La, Nd, Sm, and Gd) and LaGaO3 can be classified in the same group.
UR - http://www.scopus.com/inward/record.url?scp=18044364815&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=18044364815&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.94.035502
DO - 10.1103/PhysRevLett.94.035502
M3 - Article
AN - SCOPUS:18044364815
SN - 0031-9007
VL - 94
JO - Physical Review Letters
JF - Physical Review Letters
IS - 3
M1 - 035502
ER -