Scalar-relativistic effects in solids in the framework of a Douglas-Kroll transformed Dirac-Coulomb Hamiltonian
Norbert J. M. Geipel, Bernd A. Hess
Abstract
The Douglas-Kroll transformed Dirac-Coulomb Hamiltonian is used to describe scalar-relativistic effects in solids. A Hartree-Fock approximation with periodic boundary conditions makes it feasible to use methods originally developed for atoms and molecules to solve the corresponding equations for crystalline systems. The implementation is realized within the CRYSTAL program. Scalar-relativistic effects in silver compounds of FCC structure such as AgF, AgCl, AgBr and Ag are investigated for the molar formation energy, the lattice parameter, the isothermal bulk modulus and the pressure derivative.
Create a lesson
Related papers
Longitudinal and Transverse Thermoelectric Properties in Topological Quantum Materials
Jyoti Duhan, Anil Kumar B. M., Satya N. Guin et al.
Thermally Conditioned Time-Series Forecasting of Grain Growth in Polycrystalline Materials
Eliane Younes, Elie Hachem, Marc Bernacki
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship Discovery
Aditya Raghavan, Sergei V Kalinin
Millikelvin magnetometry up to 30~T using a multi-cross micro-Hall sensor
Bingbing Tong, Yinina Ma, Zhenhua Zhao et al.
First-principles study of the formation of Group-IV--vacancy color centers in diamond
Xiangru Han, Adam Gali
Anomalous thermal transport in isotope-enriched germanium carbide
Wenjiang Zhou, Bai Song