Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl<sub>3</sub>and InBeCl<sub>3</sub>: a DFT study
Saima Ahmad Shah, Mudasser Husain, Nasir Rahman, Mohammad Sohail, Rajwali Khan, Abid Ali Khan, Abid Ali Khan, Asad Ullah, Shaimaa A. M. Abdelmohsen, Ashraf M. M. Abdelbacki, Ahmed M. El-Sabrout, Hosam O. Elansary, Aurangzeb Khan, Aurangzeb Khan
Abstract
In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl 3 and InBeCl 3 are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software.
Topics & Concepts
Density functional theoryDensity of statesOptical conductivityRefractive indexBand gapDirect and indirect band gapsValence (chemistry)ChemistryCondensed matter physicsElectronic structureSemiconductorIonic bondingElectronic band structureMaterials scienceComputational chemistryPhysical chemistryPhysicsOptoelectronicsIonOrganic chemistryPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity