Calculation of structural, elastic, electronic, and thermal properties of orthorhombic CaTiO3

被引：26

作者：

Boudali, A. ^{[1
]}

Abada, A. ^{[1
]}

Khodja, M. Driss ^{[1
]}

Amrani, B. ^{[2
]}

Amara, K. ^{[1
]}

Khodja, F. Driss ^{[1
]}

Elias, A. ^{[1
]}

机构：

[1] Univ Saida, Lab Etud Phys Chim, Saida 20000, Algeria

[2] Univ Mascara, Dept Phys, Mascara 29000, Algeria

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 18期

关键词：

Orthorhombic CaTiO3; Perovskite; FP-LAPW; PW-PP; Thermal properties; POWDER NEUTRON-DIFFRACTION; PHASE-TRANSITIONS; PEROVSKITE CATIO3; OPTICAL-PROPERTIES; FIRST-PRINCIPLES; 1ST PRINCIPLES; HEAT-CAPACITY; SPACE GROUP; FERROELECTRICITY; 1ST-PRINCIPLES;

D O I：

10.1016/j.physb.2010.06.020

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Structural, elastic, and electronic properties of orthorhombic Pbnm CaTiO3 are studied using both full potential linearized augmented plane wave (FP-LAPW) and plane-wave pseudopotential (PW-PP) methods. Exchange-correlation effects are treated by the generalized gradient approximation (GGA). The equilibrium lattice constants, the bulk modulus, its pressure derivative, and the electronic structure are in good agreement with other calculations and with experimental data. For elastic constants, Young modulus, and Poisson ratio, to our knowledge, no data are available in literature for comparison. In addition, pressure and temperature effects on the volume cell, the bulk modulus, the heat capacity, and the thermal expansion coefficient are investigated in the 0-28 GPa pressure range and in the 0-1200 K temperature range. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：3879 / 3884

页数：6

共 53 条

[1] Space group and crystal structure of the Perovskite CaTiO3 from 296 to 1720K
Ali, R
Yashima, M
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 2005, 178 (09) : 2867 - 2872
[2] Arita Y., 1997, J NUCL MATER, V246, P94
[3] Electronic and ionic conductivity in CaTiO3
Bak, T
Nowotny, J
Sorrell, CC
Zhou, MF
[J]. IONICS, 2004, 10 (5-6) : 334 - 342
[4] Structures in the system CaTiO3/SrTiO3
Ball, CJ
Begg, BD
Cookson, DJ
Thorogood, GJ
Vance, ER
[J]. JOURNAL OF SOLID STATE CHEMISTRY, 1998, 139 (02) : 238 - 247
[5] GIBBS:: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
Blanco, MA
Francisco, E
Luaña, V
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2004, 158 (01) : 57 - 72
[6] First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic
Boudali, A.
Khodja, M. Driss
Amrani, B.
Bourbie, D.
Amara, K.
Abada, A.
[J]. PHYSICS LETTERS A, 2009, 373 (8-9) : 879 - 884
[7] Synthesis, structural refinement and optical behavior of CaTiO3 powders:: A comparative study of processing in different furnaces
Cavalcante, L. S.
Marques, V. S.
Sczancoski, J. C.
Escote, M. T.
Joya, M. R.
Varela, J. A.
Santos, M. R. M. C.
Pizani, P. S.
Longo, E.
[J]. CHEMICAL ENGINEERING JOURNAL, 2008, 143 (1-3) : 299 - 307
[8] LATTICE-DYNAMICS AND ORIGIN OF FERROELECTRICITY IN BATIO3 - LINEARIZED-AUGMENTED-PLANE-WAVE TOTAL-ENERGY CALCULATIONS
COHEN, RE
KRAKAUER, H
[J]. PHYSICAL REVIEW B, 1990, 42 (10): : 6416 - 6423
[9] ELECTRONIC-STRUCTURE STUDIES OF THE DIFFERENCES IN FERROELECTRIC BEHAVIOR OF BATIO3 AND PBTIO3
COHEN, RE
KRAKAUER, H
[J]. FERROELECTRICS, 1992, 136 (1-4) : 65 - 83
[10] ORIGIN OF FERROELECTRICITY IN PEROVSKITE OXIDES
COHEN, RE
[J]. NATURE, 1992, 358 (6382) : 136 - 138

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