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

[31] High-pressure phases of MgSiN2 from first-principles calculations
Fang, CM
Hintzen, HT
de With, G
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2004, 78 (05): : 717 - 719
[32] High-pressure phases of MgSiN2 from first-principles calculations
C.M. Fang
H.T. Hintzen
G. de With
Applied Physics A, 2004, 78 : 717 - 719
[33] First-principles prediction of a high-pressure hydrous phase of AlOOH
Tsuchiya, Jun
Tsuchiya, Taku
PHYSICAL REVIEW B, 2011, 83 (05):
[34] First-principles calculations of a high-pressure synthesized compound PtC
Li, LY
Yu, W
Jin, CQ
JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (38) : 5965 - 5970
[35] Novel High-Pressure Phase of RhB: First-Principles Calculations
Wang, Qianqian
Zhao, Zhisheng
Xu, Lifang
Wang, Li-Min
Yu, Dongli
Tian, Yongjun
He, Julong
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (40): : 19910 - 19915
[36] High-pressure phase transitions of forsterite from first-principles
Bouibes, A.
Zaoui, A.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2020, 136 (136)
[37] Prediction of a superhard high-pressure phase for CN: First-principles
Ying, Chun
Zhao, Erjun
Lin, Lin
Tao, Hongshuai
Meng, Xiaokai
MODERN PHYSICS LETTERS B, 2022, 36 (25):
[38] 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)
[39] 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)
[40] 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

← 1 2 3 4 5 →