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J Phys Condens Matter. 2016 Sep 7;28(35):355501. doi: 10.1088/0953-8984/28/35/355501. Epub 2016 Jul 7.

A full-potential approach to the relativistic single-site Green's function.

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1
Department of physics, Carnegie Mellon University, PA, USA.

Abstract

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this paper we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. The code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.

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