Density functional theory study of the structural, electronic, mechanical, and thermal properties of Hf6Ta2O17
Aaron Kleger, Vincent Meunier
Topics & Concepts
Materials scienceCondensed matter physicsShear modulusDensity functional theoryPoisson's ratioOrthorhombic crystal systemHelmholtz free energyAuxeticsElectronic band structureElectronic structureSymmetry (geometry)Bulk modulusThermodynamicsPhysicsQuantum mechanicsPoisson distributionDiffractionGeometryComposite materialStatisticsMathematicsLuminescence Properties of Advanced MaterialsMicrowave Dielectric Ceramics SynthesisPerovskite Materials and Applications