An ab initio Study of Structural Properties of As, Sb and Bi with Thin Film Applications

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Authors	ZOUHAR Martin ŠOB Mojmír
Year of publication	2013
Type	Conference abstract
MU Faculty or unit	Central European Institute of Technology
Citation
Description	We present a comprehensive density-functional theory study of total energy and structural properties of As, Sb and Bi in their A7 ground state and bcc, fcc and simple cubic (sc) modifications. All the structures studied are newly described on equal footing with the help of a hexagonal unit cell and can be represented as points in a 3-dimensional parameter space spanned by the atomic volume V, trigonal distortion c/a and an internal structural parameter u of the A7 lattice (for cubic structures, u = 0.25). The total energies are calculated with the help of the pseudopotential VASP code. The exchange-correlation energy is described using both local-density approximation (LDA) and generalized gradient approximation (GGA), and we perform calculations both with and without spin orbit coupling (SOC).
Related projects:	CEITEC - Central European Institute of Technology Zaměstnáním nejlepších mladých vědců k rozvoji mezinárodní spolupráce