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

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