人工晶体学报2024，Vol.53Issue(4)：656-668,13.
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
摘要
Abstract
This article employed a first-principles calculation method based on density functional theory to optimize the geometric structure of the ternary layered nitride M2 AlN(M=Ti,Zr).The structural,mechanical,electronic and optical properties ofthe ternary layered nitride M2AlN(M=Ti,Zr)under high pressure were investigated.The study ofstructural and mechanical properties reveal that Ti2 AlN exhibits superior compressibility compared to Zr2 AlN.The elastic constants further validate its mechanical stability under high pressure.Ductility and elastic anisotropy enhance under increasing pressure,with Zr2 AlN 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.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Key words
Ti2AlN and Zr2AlN/density functional theory/first principle/mechanical property/electronics structure/optical property分类
数理科学引用本文复制引用
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):656-668,13.基金项目
国家自然科学基金(51705378) （51705378）
国家自然科学基金区域联合基金(U21A2057) （U21A2057）
