Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB4 as a hard material

Using the first-principles calculations based on spin density functional theory（DFT）, we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk mo...

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Bibliographic Details
Published in中国物理B：英文版 Vol. 26; no. 9; pp. 350 - 356
Main Author 李小红 崔红玲 张瑞州
Format Journal Article
LanguageEnglish
Published 01.09.2017
Subjects
密度泛函理论
弹性性质
机械稳定性
热力学性能
电子性质
电子结构
硬质材料
第一性原理计算
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ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/26/9/096201

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Summary:Using the first-principles calculations based on spin density functional theory（DFT）, we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio indicate that CrB4 is an incompressible material. Vicker＇s hardness of Pnnm-CrB4 is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that PnnmCrB4 has the metallic character and there exist strong B–B and Cr–B bonds in the compound, which are further confirmed by Bader＇s quantum theory of atoms in molecules（QTAIM）. Thermodynamic properties are also investigated.
Bibliography:first-principles elastic property electronic property QTAIM
11-5639/O4
Using the first-principles calculations based on spin density functional theory（DFT）, we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio indicate that CrB4 is an incompressible material. Vicker＇s hardness of Pnnm-CrB4 is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that PnnmCrB4 has the metallic character and there exist strong B–B and Cr–B bonds in the compound, which are further confirmed by Bader＇s quantum theory of atoms in molecules（QTAIM）. Thermodynamic properties are also investigated.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/26/9/096201