Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study. 2019

Z Souadia, and A Bouhemadou, and S Bin-Omran, and R Khenata, and Y Al-Douri, and S Al Essa
Laboratory for Developing New Materials and their Characterizations, Department of Physics, Faculty of Science, University Ferhat Abbas Setif 1, Setif 19000, Algeria.

Structural parameters, electronic structure and optical properties of the dialkali metal monotelluride M2Te (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure were investigated via ab initio calculations using the all electron linearized augmented plane wave approach based on density functional theory with and without including spin-orbit coupling (SOC). The exchange-correlation interactions were described within the PBEsol version of the generalized gradient approximation and Tran-Blaha modified Becke-Johnson potential (TB-mBJ). Optimized equilibrium lattice parameters are in excellent accordance with existing measured ones. Computed energy band dispersions show that the studied compounds are large band gap materials. Inclusion of SOC reduces the band gap value compared to the corresponding one calculated without including SOC. Determination of the energy band character and interatomic bonding nature are performed using the densities of states diagrams and charge density distribution map. Linear optical function spectra are predicted for a wide energy range and the origin of the dielectric function spectrum peaks are determined.

UI MeSH Term Description Entries
D008672 Metals, Alkali Metals that constitute group 1(formerly group IA) of the periodic table. They are the most strongly electropositive of the metals. Note that HYDROGEN is not considered an alkali metal even though it falls under the group 1 heading in the periodic table. Alkali Metal,Alkali Metals,Group 1 Element,Group 1 Elements,1 Element, Group,Element, Group 1,Elements, Group 1,Metal, Alkali
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D004581 Electronics The study, control, and application of the conduction of ELECTRICITY through gases or vacuum, or through semiconducting or conducting materials. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed) Electronic
D004583 Electrons Stable elementary particles having the smallest known negative charge, present in all elements; also called negatrons. Positively charged electrons are called positrons. The numbers, energies and arrangement of electrons around atomic nuclei determine the chemical identities of elements. Beams of electrons are called CATHODE RAYS. Fast Electrons,Negatrons,Positrons,Electron,Electron, Fast,Electrons, Fast,Fast Electron,Negatron,Positron

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