Ab initio calculations of the thermal properties of boron arsenide
Krishna Yaddanapudi
Topics & Concepts
Bulk modulusLocal-density approximationAb initioLattice constantThermodynamicsIsothermal processAb initio quantum chemistry methodsPhononPerturbation theory (quantum mechanics)BoronCondensed matter physicsHeat capacityMaterials scienceThermal expansionDensity functional theoryChemistryPhysicsComputational chemistryMoleculeQuantum mechanicsDiffractionOrganic chemistryThermal Expansion and Ionic ConductivityThermal properties of materialsHigh-pressure geophysics and materials