First Principles Study on the Structure,Mechanics,Electronic and Optical Properties of Ternary Layered Nitride M2AlN(M=Ti,Zr)under High Pressure
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.
Ti2AlN and Zr2AlNdensity functional theoryfirst principlemechanical propertyelectronics structureoptical property
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