高压下三元层状氮化物M2AlN(M=Ti, Zr)的结构、力学、电子及光学性质的第一性原理研究

摘要/Abstract

摘要： 本文采用基于密度泛函理论的第一性原理计算方法,优化了三元层状氮化物M₂AlN (M=Ti, Zr)的几何结构,研究了高压下三元层状氮化物M₂AlN (M=Ti, Zr)的结构、力学、电子及光学性质。结构和力学性质研究表明,Ti₂AlN的压缩性优于Zr₂AlN,弹性常数证实了高压下的力学稳定性。延展性和弹性各向异性随着压力的增加而增强,Zr₂AlN对压力更加敏感。电子性质研究表明,两种三元层状氮化物均表现为金属性,共价性随着压力的增加而增强。Ti₂AlN和Zr₂AlN的多晶体和不同轴上的静态介电函数ε₁(0)以及静态折射率n(0)表明光学性质存在较低的各向异性,两种三层状氮化物都表现出较强的光吸收能力和反射率。本文的理论研究阐述了高压下三元层状氮化物Ti₂AlN和Zr₂AlN的相关性质,为今后的实验研究提供了比较可靠的理论依据。

关键词: Ti₂AlN和Zr₂AlN, 密度泛函理论, 第一性原理, 力学性质, 电子结构, 光学性质

Abstract: This article employed a first-principles calculation method based on density functional theory to optimize the geometric structure of the ternary layered nitride M₂AlN (M=Ti, Zr). The structural, mechanical, electronic and optical properties of the ternary layered nitride M₂AlN (M=Ti, Zr) under high pressure were investigated. The study of structural and mechanical properties reveal that Ti₂AlN exhibits superior compressibility compared to Zr₂AlN. The elastic constants further validate its mechanical stability under high pressure. Ductility and elastic anisotropy enhance under increasing pressure, with Zr₂AlN demonstrating heightened sensitivity to these pressure conditions. Research on electronic properties reveals that both ternary layered nitrides exhibit metallic behavior, and their covalent character strengthen with increasing pressure. Investigations into the optical properties reveal that the polycrystalline nature and static dielectric functions ε₁(0), along with the static refractive index n(0) of Ti₂AlN and Zr₂AlN along various axes, demonstrate relatively low anisotropy in their optical characteristics. Both ternary nitrides exhibit pronounced capabilities for light absorption and reflectivity. Theoretical inquiries in this study clarified the relevant characteristics of the ternary layered nitrides Ti₂AlN and Zr₂AlN under the elevated pressure, establishing a robust theoretical framework for subsequent experimental investigations.

Key words: Ti₂AlN and Zr₂AlN, density functional theory, first principle, mechanical property, electronics structure, optical property

中图分类号:

O521⁺.2

吴礼海, 于普良, 钟敏. 高压下三元层状氮化物M₂AlN(M=Ti, Zr)的结构、力学、电子及光学性质的第一性原理研究[J]. 人工晶体学报, 2024, 53(4): 656-668.

WU Lihai, YU Puliang, ZHONG Min. First Principles Study on the Structure, Mechanics, Electronic and Optical Properties of Ternary Layered Nitride M₂AlN (M=Ti, Zr) under High Pressure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(4): 656-668.

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高压下三元层状氮化物M₂AlN(M=Ti, Zr)的结构、力学、电子及光学性质的第一性原理研究

First Principles Study on the Structure, Mechanics, Electronic and Optical Properties of Ternary Layered Nitride M₂AlN (M=Ti, Zr) under High Pressure

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