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author:

Wu, Bo (Wu, Bo.) [1] | Zinkevich, Matvei (Zinkevich, Matvei.) [2] | Aldinger, Fritz (Aldinger, Fritz.) [3] | Zhang, Wenqing (Zhang, Wenqing.) [4]

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EI

Abstract:

The equilibrium crystal structure parameters and the total energies of the polymorphous LaMO3 perovskites (M = Al, Ga) and their constituent binary oxides A-La2 O3, α-Al2 O3 and β-Ga2 O3 were calculated with ab initio 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 kJ mol- 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. © 2007 Elsevier Ltd. All rights reserved.

Keyword:

Approximation theory Ceramic materials Crystal lattices Density functional theory Inorganic compounds Perovskite Thermodynamic properties

Community:

  • [ 1 ] [Wu, Bo]Max-Planck-Institut für Metallforschung, Institut für Nichtmetallische Anorganische Materialien der Universität Stuttgart, Heisenbergstrasse 3, 70569 Stuttgart, Germany
  • [ 2 ] [Wu, Bo]College of Materials Science and Engineering, Fuzhou University, 350108 Shangjie, Minhou, Fuzhou, China
  • [ 3 ] [Zinkevich, Matvei]Max-Planck-Institut für Metallforschung, Institut für Nichtmetallische Anorganische Materialien der Universität Stuttgart, Heisenbergstrasse 3, 70569 Stuttgart, Germany
  • [ 4 ] [Aldinger, Fritz]Max-Planck-Institut für Metallforschung, Institut für Nichtmetallische Anorganische Materialien der Universität Stuttgart, Heisenbergstrasse 3, 70569 Stuttgart, Germany
  • [ 5 ] [Zhang, Wenqing]Shanghai Institute of Ceramics, Chinese Academy of Sciences, 200050 Shanghai, China

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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

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 25

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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