López-Moreno Sinhué, Rodríguez-Hernández Plácida, Muñoz Alfonso, Errandonea Daniel
CONACYT-Centro de Investigación en Corrosión, Universidad Autónoma de Campeche , Av. Héroe de Nacozari 480, Campeche, Campeche 24029, México.
MALTA Consolider Team, Departamento de Física, Instituto de Materiales y Nanotecnología, and Malta Consolider Team, Universidad de La Laguna , La Laguna, 38205 Tenerife, Spain.
Inorg Chem. 2017 Mar 6;56(5):2697-2711. doi: 10.1021/acs.inorgchem.6b02867. Epub 2017 Feb 15.
First-principles calculations have been carried out to study the InVO compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of InVO: α-MnMoO-type (I), CrVO-type (III), and wolframite (V). In addition, in this paper we present our results about the stability of this compound beyond the pressures reached by experiments. We propose some new high-pressure phases on the basis of the study of 13 possible candidates. The quasi-harmonic approximation has been used to calculate the sequence of phase transitions at 300 K: CrVO-type, III (the transition pressure is given in parentheses) → wolframite, V (4.4 GPa) → raspite, VI (28.1 GPa) → AgMnO-type, VII (44 GPa). Equations of state and phonon frequencies as a function of pressure have been calculated for the studied phases. In order to determine the stability of each phase, we also report the phonon dispersion along the Brillouin zone and the phonon density of states for the most stable polymorphs. Finally, the electronic band structure for the low- and high-pressure phases for the studied polymorphs is presented as well as the pressure evolution of the band gap by using the HSE06 hybrid functional.
已开展第一性原理计算以研究受压下的InVO化合物。在本工作中，进行了总能计算，以分析实验已知的InVO多晶型体的结构行为：α-MnMoO型（I）、CrVO型（III）和黑钨矿型（V）。此外，在本文中，我们展示了关于该化合物在实验所及压力之上的稳定性的结果。基于对13种可能候选物的研究，我们提出了一些新的高压相。已使用准谐近似来计算300 K时的相变序列：CrVO型，III（转变压力在括号中给出）→黑钨矿型，V（4.4 GPa）→水砷锌矿型，VI（28.1 GPa）→AgMnO型，VII（44 GPa）。已针对所研究的相计算了状态方程和声子频率随压力的变化。为了确定每个相的稳定性，我们还报告了沿布里渊区的声子色散以及最稳定多晶型体的声子态密度。最后，给出了所研究多晶型体的低压和高压相的电子能带结构，以及使用HSE06杂化泛函时带隙随压力的变化情况。
