A comparative study of GaAsO4 polymorphs:: ab initio calculations on high-pressure forms

被引：0

作者：

Arroyo Y de Dompablo, Elena

Moran, Emilio ^{[1
]}

机构：

[1] Univ Complutense Madrid, Fac C Quim, Dept Q Inorgan, E-28040 Madrid, Spain

[2] Univ Complutense Madrid, Lab Complutense Altas Presiones, E-28040 Madrid, Spain

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES | 2008年 / 63卷 / 06期

关键词：

gallium arsenate; high-pressure polymorphs; ab initio calculations;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, alpha-quartz-like) and three high-pressure phases: the beta-VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.

引用

页码：668 / 672

页数：5

共 50 条

[21] Ab initio study of high-pressure phases of gallium nitride
Saib, S.
Bouarissa, N.
IEE PROCEEDINGS-OPTOELECTRONICS, 2006, 153 (04): : 179 - 182
[22] Study on New High-Pressure Phases and Electronic Properties of Iodine Chloride Employing Ab Initio Calculations
Xin Bao
Liqin Feng
Xin Zhang
Hongyun Lang
Lijuan Zhang
Shuang Feng
Peifang Li
Journal of Electronic Materials, 2022, 51 : 1632 - 1638
[23] Study on New High-Pressure Phases and Electronic Properties of Iodine Chloride Employing Ab Initio Calculations
Bao, Xin
Feng, Liqin
Zhang, Xin
Lang, Hongyun
Zhang, Lijuan
Feng, Shuang
Li, Peifang
JOURNAL OF ELECTRONIC MATERIALS, 2022, 51 (04) : 1632 - 1638
[24] Ab initio calculations for high-pressure phases of Ar(H2)2
Matsumoto, Naoki
Nagara, Hitose
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (36)
[25] High-pressure properties of dense metallic zirconium hydrides studied by ab initio calculations
Abe, Kazutaka
PHYSICAL REVIEW B, 2018, 98 (13)
[26] High-pressure phase transitions of TiN: an ab initio constant pressure study
Durandurdu, Murat
PHILOSOPHICAL MAGAZINE, 2015, 95 (22) : 2376 - 2384
[27] Elastic properties and high-pressure behavior of MgAl2O4 from ab initio calculations
Wdowik, U. D.
Parlinski, K.
Siegel, A.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2006, 67 (07) : 1477 - 1483
[28] High-pressure and high-temperature thermoelasticity of tantalum: An ab initio study
Gong, X.
Dal Corso, A.
JOURNAL OF CHEMICAL PHYSICS, 2025, 162 (12):
[29] Study of polymerization of high-pressure nitrogen by ab initio molecular dynamics
Melicherova, Dominika
Martonak, Roman
JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (24):
[30] Mechanical stability of TiO2 polymorphs under pressure:: ab initio calculations
Koci, L.
Kim, D. Y.
de Almeida, J. S.
Mattesini, M.
Isaev, E.
Ahuja, R.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (34)

← 1 2 3 4 5 →