Physics – Condensed Matter – Materials Science
Scientific paper
1998-06-03
Chem. Phys. Lett. 273 (1997) 62-70
Physics
Condensed Matter
Materials Science
22 pages, RevTex, 3 EPS-figures
Scientific paper
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.
Geipel Norbert J. M.
Hess Bernd A.
No associations
LandOfFree
Scalar-relativistic effects in solids in the framework of a Douglas-Kroll transformed Dirac-Coulomb Hamiltonian does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Scalar-relativistic effects in solids in the framework of a Douglas-Kroll transformed Dirac-Coulomb Hamiltonian, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Scalar-relativistic effects in solids in the framework of a Douglas-Kroll transformed Dirac-Coulomb Hamiltonian will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-318928