Structural stability, electronic and optical properties of MAX-phase ternary nitrides β-TM4AlN3 (TM = V, Nb, and Ta) using the first-principles explorations
Yaoping Lu, Ancang Yang, Yonghua Duan, Mingjun Peng
Topics & Concepts
Ternary operationNitrideMaterials sciencePhase (matter)Density functional theoryElectronic structureAtom (system on chip)Structural stabilityNiobium nitrideMAX phasesCrystallographyChemistryComputational chemistryNanotechnologyMetallurgyCarbideOrganic chemistryProgramming languageComputer scienceEmbedded systemStructural engineeringEngineeringLayer (electronics)MXene and MAX Phase MaterialsMetal and Thin Film MechanicsFerroelectric and Negative Capacitance Devices