Theory of the special displacement method for electronic structure calculations at finite temperature
Marios Zacharias, Feliciano Giustino
Abstract
This work presents the theory of the special displacement method that enables computationally tractable ab initio calculations of the electronic and optical properties of solids at finite temperature. The authors demonstrate the capabilities of this method by reproducing thermal displacement ellipsoids measured by X-ray diffraction and temperature-dependent band structures of prototypical nonpolar and polar semiconductors, as well as a prototypical two-dimensional semiconductor.
Topics & Concepts
Displacement (psychology)EllipsoidElectronic structureWork (physics)ThermalPhysicsPolarAb initioElectronic band structureDiffractionAb initio quantum chemistry methodsFinite element methodClassical mechanicsMaterials scienceComputationComputational physicsMathematical analysisCondensed matter physicsStatistical physicsElectronic systemsSemiconductor Quantum Structures and DevicesThermal properties of materialsAdvanced Thermoelectric Materials and Devices