Calculation of anisotropic reflectance of SrNbO3.4 within Density Functional Theory

Abstract

Abstract A recent experimental study on SrNbO3.4 material has revealed a very pronounced anisotropy of its complex dielectric function. This material shows a metallic characteristic along a crystal direction but behaves as an insulator along b and c crystal directions. To investigate this interesting phenomenon, we perform first-principles calculations within density functional theory, to theoretically produce the complex dielectric functions along those crystal directions, and predict the anisotropy of the corresponding reflectance. This result ensures its anisotropic optical property and can explain the unique feature of this material under exposure of electromagnetic radiation.