Efficient lattice dynamics calculations for correlated materials with <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>DMFT</mml:mi></mml:mrow></mml:math>
Can P. Koçer, Kristjan Haule, Gheorghe Lucian Pascut, Bartomeu Monserrat
Abstract
This paper reports a method for the calculation of phonons in correlated materials. The approach combines a DFT+DMFT implementation in order to calculate forces with the direct method for lattice dynamics. Phonons for a number of typical correlated materials are calculated efficiently by using nondiagonal supercells. In addition, a fixed self-energy approximation for lattice dynamics is proposed and shown to lead to excellent results. The work opens up many possibilities for the study of lattice dynamics and associated phenomena in correlated materials.
Topics & Concepts
PhononLattice (music)Density functional theoryLattice energyPhysicsGround stateCondensed matter physicsMaterials scienceChemistryCrystallographyCrystal structureQuantum mechanicsAcousticsPhysics of Superconductivity and MagnetismMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics