Understanding the complex electronic structure of Mg<sub>3</sub>Sb<sub>2</sub> and the effect of alloying through first-principles tight-binding models
Wenhao Zhang, Jean‐François Halet, Takao Mori
Abstract
The complex chemical bonding in Mg 3 Sb 2 includes interactions beyond the Mg s–Sb p ones, as revealed by first-principles tight-binding analysis.
Topics & Concepts
Tight bindingElectronic structureMaterials scienceCrystallographyChemistryComputational chemistryChemical physicsAdvanced Thermoelectric Materials and DevicesHeusler alloys: electronic and magnetic propertiesChalcogenide Semiconductor Thin Films