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
收藏
页码：404 / 410
页数：7
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