Calculation of optical properties within the Local Density Approximation to Density Functional Theory: application to palladium
Dipartimento di Fisica - Universitá dell'Aquila, and Istituto Nazionale per la Fisica della Materia, 67010 L'Aquila, Italy
2 Dipartimento di Fisica - Universita' di Roma, “Tor Vergata”, and Istituto Nazionale per la Fisica della Materia, 00133 Roma, Italy
Corresponding author: a email@example.com
Published online: 15 March 2002
We calculate the optical functions of Pd using the ab initio, all-electron Full Potential Linear Muffin Tin Orbital method within the framework of the Density Functional Theory in the Local Density approximation. We test, in the case of Pd, the convergence of the dielectric function and energy loss function in different energy ranges vs. the completeness of the basis and give a quantitative estimate of the accuracy. The present approach opens the possibility of extending the energy range where the optical functions can be calculated with good accuracy without increasing the computational effort.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 78.20.-e – Optical properties of bulk materials and thin films / 78.66.Bz – Metals and metallic alloys
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2002