Indexed by:
Abstract:
The equilibrium crystal structure parameters and the total energies of the polymorphous LaMO3 perovskites (M = Al, Ga) and their constituent binary oxides A-La2O3, alpha-Al2O3 and beta-Ga2O3 were calculated with abinitio method based on density function theory (DFT) and projector augmented wave method (PAW) using both local density approximation (LDA) and generalized gradient approximation (GGA). The relative lattice stabilities of the various configurations with respect to the ground state and the enthalpies of formation of the stable perovskites from the constituent binary oxides were obtained. The enthalpies of formation at 298.15 K calculated within LDA, -67.19 and -49.99 kJmol(-1) for the stable configurations of LaAlO3 and LaGaO3, respectively, agree well with the available experimental data, while the enthalpies calculated within GGA are much less negative. It was the first time that recurred the experimental enthalpies of formation at 298.15 K for the stable configurations of LaAlO3 and LaGaO3 from a fundamental ab initio calculation. (c) 2007 Elsevier Ltd. All rights reserved.
Keyword:
Reprint 's Address:
Version:
Source :
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN: 0022-3697
Year: 2007
Issue: 4
Volume: 68
Page: 570-575
0 . 8 9 9
JCR@2007
4 . 3 0 0
JCR@2023
ESI Discipline: PHYSICS;
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 22
SCOPUS Cited Count: 26
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 7
Affiliated Colleges: