Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
Hanli Cui, Shengxin Yang, Jun‐Hui Yuan, Li-Heng Li, Fan Ye, Jinhai Huang, Kan‐Hao Xue, Xiangshui Miao
Topics & Concepts
SemiconductorBand gapLattice constantDensity functional theoryLocal-density approximationLattice (music)Ionic bondingCondensed matter physicsMaterials scienceChemistryThermodynamicsComputational chemistryPhysicsQuantum mechanicsOptoelectronicsAcousticsIonDiffractionZnO doping and propertiesSuperconductivity in MgB2 and AlloysHeusler alloys: electronic and magnetic properties