Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys
Van Cao Long, Van Duong Quoc, Dũng Nguyễn Trọng
Abstract
), projected density of states (PDOS), and total density of states (DOS). The obtained results show that the pseudopotential and concentration of Au doping on AgAu alloys play an important role in the origin of the physical properties of AgAu alloys.
Topics & Concepts
PseudopotentialAb initioLattice constantDopingElectronic band structureBand gapCondensed matter physicsMaterials scienceElectronic structureDensity functional theoryDensity of statesAb initio quantum chemistry methodsCrystal structureLattice (music)ChemistryComputational chemistryCrystallographyPhysicsDiffractionMoleculeQuantum mechanicsAcousticsOrganic chemistrynanoparticles nucleation surface interactionsAdvanced Chemical Physics StudiesSurface and Thin Film Phenomena