Insights into the Ab-initio calculations: Unraveling the structural, electronic, elastic, and optical properties of XSiO3 (X = Hg, Zn)
Wasi Ullah, Nasir Rahman, Mudasser Husain, Nourreddine Sfina, Muawya Elhadi, Vineet Tirth, Ahmed Azzouz‐Rached, Q. Humayun, Afraa Alotaibi, Akhlaq Hussain, Muhammad Uzair, Rashid Ahmad, Khamael M. Abualnaja, Ghaida Alosaimi, Muhammad Yaqoob Khan
Topics & Concepts
Ab initioAb initio quantum chemistry methodsMaterials scienceElectronic structureComputational chemistryMolecular physicsCondensed matter physicsCrystallographyChemistryPhysicsMoleculeOrganic chemistryElectronic and Structural Properties of OxidesZnO doping and propertiesFerroelectric and Piezoelectric Materials