Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M2AC (M = Cr, Zr, Hf; A = Al, Ga)
Muhammad Waqas Qureshi, Xinxin Ma, Xinghong Zhang, Guangze Tang, Ramesh Paudel, Durga Paudyal
Topics & Concepts
Materials scienceChemical bondFermi levelElectronic structureCharge densityAb initioPhase (matter)Chemical stabilityDielectricElectronDensity functional theoryCrystallographyChemical physicsComputational chemistryChemistryOptoelectronicsOrganic chemistryQuantum mechanicsPhysicsMXene and MAX Phase Materials2D Materials and ApplicationsFerroelectric and Negative Capacitance Devices