高压下NiCo2O4的力学和电子性能:第一性原理计算

IF 0.9 4区材料科学 Q3 MATERIALS SCIENCE, CERAMICS

Processing and Application of Ceramics Pub Date : 2023-01-01 DOI:10.2298/pac2303314n

Veerappan Nagarajan, Karthigayan Padmashri, Ramanathan Chandiramouli

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引用次数: 0

摘要

利用密度泛函理论方法研究了NiCo2O4晶体在高压下的力学和电子性能。对NiCo2O4施加0 ~ 50GPa的压力，研究了NiCo2O4的电子性能。NiCo2O4的能带隙从2.196 eV (0GPa)逐渐减小到1.785 eV (50GPa)。计算了立方体NiCo2O4的弹性常数，得到了体积、剪切和Young?进一步计算S模量。此外,柯西吗?有压力吗，皮尤?s标准和泊松?计算并报道了高压下NiCo2O4的s比。NiCo2O4在高压下表现出延展性，这一点从Pugh?年代标准。此外，还计算并报道了硬度和各向异性因子。

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Mechanical and electronic properties of NiCo2O4 under high pressure: A first-principles calculation

The mechanical and electronic properties of NiCo2O4 crystal under high pressure are explored based on the density functional theory method. The pressure in the range from 0 to 50GPa is applied to NiCo2O4 and the behaviour concerning electronic properties is studied. The energy band gap of NiCo2O4 gradually decreases from 2.196 eV (0GPa) to 1.785 eV (50GPa). The elastic constants for cubic NiCo2O4 are calculated and bulk, shear and Young?s modulus are further computed. Furthermore, Cauchy?s pressure, Pugh?s criterion and Pois-son?s ratio of NiCo2O4 are calculated and reported under high pressure. The NiCo2O4 exhibits ductile property under high pressure, which is evident from Pugh?s criterion. In addition, hardness and anisotropy factor is also calculated and reported.

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来源期刊

Processing and Application of Ceramics MATERIALS SCIENCE, CERAMICS-

CiteScore

1.90

自引率

9.10%

发文量

审稿时长

10 weeks

期刊介绍： Information not localized