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高压下钴 - 砷二元化合物的相变与电子性质

Phase transition and electronic properties of Co-As binary compounds at high pressure.

作者信息

Zhang Ao, Dan Yaqian, Liu Han, Liu Siyuan, Yue Jincheng, Li Junda, Huang Yanping, Liu Yanhui, Cui Tian

机构信息

Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University Ningbo 315211 China

Department of Physics, College of Science, Yanbian University Yanji 133000 China.

出版信息

RSC Adv. 2022 Jun 21;12(28):18102-18106. doi: 10.1039/d2ra02114e. eCollection 2022 Jun 14.

DOI:10.1039/d2ra02114e
PMID:35800306
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9210071/
Abstract

New stable stoichiometries in the Co-As system are investigated up to 100 GPa by the CALYPSO structure prediction method. In particular, we found three novel stable compounds of CoAs-, CoAs-, and CoAs-2/ at high pressure. According to the theoretical electronic band structures, the structures of CoAs-, CoAs-, and CoAs-2/ have metallic characters, and a pressure-induced electronic topological transition was found in CoAs-2/, which is not shown in other stoichiometries of the Co-As system. The calculated results of the electron localization function show that there are polar covalent bond interactions between Co atoms and As atoms in CoAs- and CoAs-2/. The present results can be helpful for understanding diverse structures and properties of Co-As binary compounds under high pressure.

摘要

采用CALYPSO结构预测方法，研究了Co-As体系中高达100 GPa的新稳定化学计量比。特别地，我们发现了三种新型的高压稳定化合物CoAs-、CoAs-和CoAs-2/。根据理论电子能带结构，CoAs-、CoAs-和CoAs-2/的结构具有金属特性，并且在CoAs-2/中发现了压力诱导的电子拓扑转变，这在Co-As体系的其他化学计量比中未出现。电子定位函数的计算结果表明，CoAs-和CoAs-2/中Co原子和As原子之间存在极性共价键相互作用。目前的结果有助于理解高压下Co-As二元化合物的多样结构和性质。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6cc/9210071/699bcf94d10f/d2ra02114e-f6.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e6cc/9210071/f04d7cb8bed9/d2ra02114e-f2.jpg
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