Electronic band structure and influence of uniaxial stresses on the properties of K2SO4 crystal: ab initio study

• Published in: Computational materials science 2013-11, Vol.79, p.442-447
• Main Authors: Andriyevsky, B., Jaskólski, M., Stadnyk, V.Y., Romanyuk, M.O., Kashuba, Z.O., Romanyuk, M.M.
• Format: Article
• Language: English
• Subjects: Band structure of solids; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Crystal; Crystal structure; Density functional theory; Electron density of states and band structure of crystalline solids; Electron states; Electronic band structure; Electronics; Exact sciences and technology; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Other inorganic compounds; Physics; Potassium sulfate; Refractive indices; Serials; Stresses; Uniaxial stress
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2013.06.048

•Reliable electronic band structure of the orthorhombic K2SO4 is calculated for the first time.•Changes of the density of states and refractive indices under uniaxial stresses are determined.•Increase of the band gap Eg takes place under moderate compressing stresses.•The largest piezo-optical changes of refraction occur for the directions of uniaxial stresses. Influence of the uniaxial stresses on the electronic band structure, density of states, and optical properties of the potassium sulphate crystal β-K2SO4 have been studied in the framework of the density functional theory using the ab initio code CASTEP (CAmbridge Serial Total Energy Package). Increase of the band gap Eg of the crystal takes place for there crystallographical directions and for moderate uniaxial stresses, σ