Structural, electronic and optical properties of pure and Ni2+-doped CdI2 layered crystals as explored by ab initio and crystal field calculations

• Published in: Physica. B, Condensed matter Vol. 406; no. 2; pp. 192 - 199
• Main Authors: BRIK, M. G, KITYK, I. V, OZGA, K, SLEZAK, A
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier 15.01.2011
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Physics; Crystal field splitting; Localized states; Crystal lattices; Doping; Structure functions; Electron charge distribution; Hybridization; Triplet state; Local density; Gradient and other corrections; Impurity effect; Hamiltonians; Optical properties; Ligand field; Density functional theory; Ab initio calculations; Semiempirical method; Absorption spectra; Optical absorption; Crystal structure; Band structure; Electronic properties; Approximation; Field theories; Layered crystals; Theoretical study; Singlet state; Crystal field; Electronic density of states; Lattice parameters; Crystal and ligand fields; Monocrystals; Electronic structure; Impurities; Anisotropy; Electron density of states and band structure of crystalline solids; Density functional method; Ligands; Wave functions
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2010.09.051