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HL: Fachverband Halbleiterphysik

HL 16: Theory: Metal-insulator transitions / Electronic structure calculations

HL 16.3: Talk

Monday, March 11, 2013, 16:00–16:15, H13

Dependence Of Physical Properties Of Materials On The Approximations For The Exchange-Correlation Potential — •Arcesio Castaneda M., Aldo Humberto Romero C., Sangeeta Sharma, John Kay Dewhurst, and Eberhard Gross — Max-Planck-Institut für Mikrostrukturphysik Weinberg 2, D-06120 Halle, Germany

Density Functional Theory (DFT) is in principle exact, but the quality of the results obtained using it, critically depend upon the approximation employed for the exchange-correlation functional. There exist a plethora of exchange-correlation functionals with increasing complexity and computational cost. However, increasing complexity does not necessarily imply better description of material properties. With this in mind, in the present work we analyze the structural, electronic and optical properties of 14 different semiconductors with 16 different exchange-correlation functionals (LDA and GGA type) using the libxc library and the all electron Elk code [1,2]. We discuss different trends and try to understand the effects of the studied functionals on the measured properties. We further propose regimes of application for the considered functionals depending on the property of interest.

[1] M.A.L. Marques, M.J.T. Oliveira and T. Burnus, Libxc: a library of exchange and correlation functionals for density functional theory, Comput. Phys. Commun. 183, 2272 (2012).

[2] K. Dewhurst, S. Sharma, L. Nordström et. al., The Elk FP-LAPW Code, http://elk.sourceforge.net/.