A first-principles study on new high-pressure metastable polymorphs of MoO2

被引：17

作者：

Becker, Nils ^{[1
]}

Dronskowski, Richard ^{[1
,2
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Anorgan Chem, Landoltweg 1, D-52056 Aachen, Germany

[2] Rhein Westfal TH Aachen, Julich Aachen Res Alliance JARA HPC, D-52074 Aachen, Germany

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2016年 / 237卷

关键词：

Molybdenum dioxide; Density-functional theory; Quasiharmonic phonons; High pressure; Phase prediction; ELECTRONIC-STRUCTURES; CRYSTAL-STRUCTURE; MOLYBDENUM; RUTILE; REFINEMENT; DEPOSITION; CATALYSTS; DIOXIDES; SPECTRA; TIO2;

D O I：

10.1016/j.jssc.2016.03.002

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The pressure-dependence of the stabilities of several MoO2 phases has been investigated by density functional theory (GGA/PBE/PAW). Out of a set of 15 MX2 structures, the [SnO2(II), [alpha-PbO2], and a modified rutile structure type were identified as possible metastable MoO2 polymorphs based on the analysis of thermodynamic properties and dynamic stability. High-pressure calculations suggest an orthorhombic TiO2 structure, dubbed [ortho-TiO2], as a high-pressure polymorph at around 25 GPa. Furthermore, we find that the previously reported rutile-type MoO2 may be understood as a modified rutile type similar to the [VO2] structure. (C) 2016 Elsevier Inc. All rights reserved.

引用

页码：404 / 410

页数：7

共 50 条

[21] First-principles insights into the high-pressure stability and electronic characteristics of molybdenum nitride
Wang, Tao
Wen, Ming-Hong
Zhang, Xin-Xin
Wang, Wei-Hua
Liu, Jia-Mei
Wang, Xu-Ying
Li, Pei-Fang
CHINESE PHYSICS B, 2025, 34 (03)
[22] High-pressure phase transitions of forsterite from first-principles
Bouibes, A.
Zaoui, A.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2020, 136 (136)
[23] Equilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study
Xu, Bin
Dong, Jianjun
McMillan, Paul F.
Shebanova, Olga
Salamat, Ashkan
PHYSICAL REVIEW B, 2011, 84 (01)
[24] High-pressure phases, vibrational properties, and electronic structure of Ne(He)2 and Ar(He)2: A first-principles study
Cazorla, C.
Errandonea, D.
Sola, E.
PHYSICAL REVIEW B, 2009, 80 (06)
[25] First-principles investigation on high-pressure structural evolution of MnTiO3
Zhu, Feng
Wu, Xiang
Qin, Shan
SOLID STATE COMMUNICATIONS, 2012, 152 (12) : 984 - 988
[26] The unique photocatalysis properties of a 2D vertical MoO2/WO2 heterostructure: a first-principles study
Chen, Zhengjie
Cao, Juexian
Yang, Liwen
Yin, Wenjin
Wei, Xiaolin
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2018, 51 (26)
[27] A first-principles high-pressure study of Hf2PX (X=B, C, N)
Li, Hui
Luo, Zhili
Liu, Zhe
Sun, Guodong
Wang, Zhenjun
SOLID STATE COMMUNICATIONS, 2017, 259 : 45 - 49
[28] First-principles prediction of a new high pressure polymorph of the BaSi2 compound
Beddiaf, Raouf
Djaballah, Yassine
Bouderba, Hichem
Belgacem-Bouzida, Aissa
MODERN PHYSICS LETTERS B, 2014, 28 (11):
[29] First-principles study of pressure-induced phase transitions and electronic structure of Be3P2 polymorphs
Joshi, K. B.
Paliwal, U.
PHILOSOPHICAL MAGAZINE, 2012, 92 (09) : 1159 - 1169
[30] A first-principles study of the dielectric properties of TiO2 polymorphs
Thilagam, A.
Simpson, D. J.
Gerson, A. R.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (02)

← 1 2 3 4 5 →