Ab-initio studies of the structural,electronic,optical and magnetic properties of DyMg intermetallic compound  

作　　者：Meena Kumari U.P.Verma 

机构地区：[1]School of Studies in Physics,Jiwaji University,Gwalior 474001,India

出　　处：《Journal of Magnesium and Alloys》2017年第4期454-459,共6页镁合金学报（英文）

基　　金：One of the authors (Meena Kumari) acknowledges the financial assistance provided by Jiwaji University,Gwalior,through sanction no.F/DEV/2015-16/208.

摘　　要：Structural,electronic,optical and magnetic properties of DyMg intermetallic compound are calculated by using the full potential linearized augmented plane wave(FP-LAPW)method employing density functional theory(DFT).The obtained optimized equilibrium lattice constant in stable structure of DyMg(B2 phase)with spin polarized calculations is 7.107 Bohr and that without spin polarized calculations is 7.115 Bohr.The electronic band structure and density of states plots show metallic character of DyMg.The energy-dependent components of dielectric function,refractive index,extinction coefficient,absorption spectra,optical conductivity,energy loss spectra and reflectivity are reported in the energy range 0–20 eV.In DyMg maximum absorption is observed in the range 4–11 eV.The highest optical conductivity peak is observed near 0.78 eV(1589.5409 nm)and maximum energy loss occurs at 11.90 eV which corresponds to~2.8 Hz in ultraviolet region.The obtained total magnetic moment shows that its value decreases with the increase in lattice parameter.

关 键 词：Magnesium alloy Rare-earth elements Density functional theory Band structure Optical properties Magnetic properties 

分 类 号：O57[理学—粒子物理与原子核物理]