Electrical conductivityKohn-Sham density functional theoryPlane waveProjector augmented waveAs the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with ...
Density functional theory calculations were performed using the QuantumEspressosimulation package (v6.2)52. In all cases, a Monkhorst-Pack gamma centered 6 × 6 × 6k-point grid was employed with energy cutoffs of 80 and 800 Ry for the plane waves and charge density, respectively. ...
We investigated the electronic heat capacity, thermal conductivity, and resistivity of UN using Quantum Espresso and EPW code. GGA, PBEsol functional was u... B Szpunar,JI Ranasinghe,JA Szpunar - 现代物理(英文) 被引量: 0发表: 2021年 Thermal and electrical conductivity of a suspended platinum...
This constant EPCM can be parameterized using the deformation potential method in semiconductors, and the absolute value of electrical conductivity can thus be obtained. The code can also use full electron–phonon data from Quantum Espresso. Transport properties, including the electrical conductivity, ...
ECON-KG: A Code for Computation of Electrical Conductivity Using Density Functional Theory.Electrical conductivityQuantum Espresso software packageTaylor, D. E
perovskite; sol-gel route; impedance complex; electrical conductivity; dielectric relaxation; magnetic properties1. Introduction Perovskite materials, named after the mineral calcium titanate (CaTiO3), have garnered immense attention due to their extraordinary structural versatility and remarkable functional ...