<i>Ab initio</i>investigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti<sub>2</sub>FeAs Heusler alloy
Anjali Kumari, Abhishek Kumar Mishra, Ramesh Sharma, Samah Al‐Qaisi, A. J. A. Moayad, Ali S. Alshomrany, N. Sfina, Sajad Ahmad Dar, Vipul Srivastava
Abstract
To study the structural, electronic, and magnetic characteristics of the Ti 2 FeAs alloy adopting the Hg 2 CuTi-type structure based on the DFT. The results imply that the Ti 2 FeAs alloy can soon be a viable material for application in optoelectronic devices such as UV absorbers and spintronics devices.
Topics & Concepts
Fermi levelCondensed matter physicsMaterials scienceOptical conductivityDensity functional theoryFerromagnetismMagnetic momentElectronic structureAb initioBand gapSpin polarizationElectronic band structureAb initio quantum chemistry methodsAnisotropyFermi energyWIEN2kChemistryComputational chemistryOptoelectronicsLocal-density approximationOpticsElectronPhysicsOrganic chemistryMoleculeQuantum mechanicsHeusler alloys: electronic and magnetic properties2D Materials and ApplicationsMXene and MAX Phase Materials