First-principle computation of some physical properties of half-Heusler compounds for possible thermoelectric applications
Mudasser Husain, Hind Albalawi, Maryam Al Huwayz, Rajwali Khan, Nasir Rahman
Abstract
), suggesting their potential as exceptional thermoelectric materials. The simulations conducted in this study consider the effect of on-site Coulomb interactions by incorporating the Hubbard U term within the GGA + U. Our findings contribute valuable insights that can facilitate further experimental investigations and provide comprehensive validation.
Topics & Concepts
Materials scienceThermoelectric effectDensity functional theoryFigure of meritAnisotropyBand gapCondensed matter physicsSeebeck coefficientElectronic bandCoulombOptoelectronicsChemical physicsComputational chemistryThermodynamicsChemistryPhysicsOpticsQuantum mechanicsElectronHeusler alloys: electronic and magnetic propertiesAdvanced Thermoelectric Materials and DevicesMXene and MAX Phase Materials