Semirelativistic technique for k{center_dot}p calculations: Optical properties of Pd and Pt

Journal Article · Fri Jun 15 04:00:00 EDT 2001 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.63.235112· OSTI ID:40203592

Krasovskii, E E; Schattke, W

A semirelativistic two-component extended linear augmented plane-wave k{center_dot}p method is described. In order to ensure a high accuracy of the k{center_dot}p method, it is necessary to include into the radial-basis set, which is used for the augmentation of the plane waves, functions that are neither solutions of the Schrodinger equation nor their energy derivatives. The usual scalar relativistic procedure, which is nonlinear in energy, is not applicable to such basis sets. As an alternative, we suggest an approximation to the Foldy-Wouthuysen Hamiltonian that produces an explicitly Hermitean matrix in the augmented plane wave representation. The technique is applied to the calculation of the full dielectric matrix and optical properties of palladium and platinum metals over the photon energy region up to 100 eV. Special attention is paid to the far ultraviolet absorption by the excitations of semicore Pd 4p and Pt 5p and 4f states. A strong effect of local fields is observed in the far UV region.

• Sponsoring Organization: (US)
• OSTI ID: 40203592
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 23 Vol. 63; ISSN 0163-1829
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
ACCURACY
DIELECTRIC MATERIALS
HAMILTONIANS
OPTICAL PROPERTIES
PALLADIUM
PHOTONS
PLATINUM METALS
SCALARS