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Full-potential study of d-electrons effects on the electronic structure of wurtzite and zinc-blende InN by F. Litimein; B. Bouhafs; P. Ruterana is a Materials Science article available to read on EtoBox.

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## Abstract In this paper, we focus on the role played by the relativistic and d‐electron effects on the electronic structure of both wurtzite (α‐InN), as well as the zinc‐blende (β‐InN) modifications of indium nitride. Here we perform all‐electron full‐potential linearized‐augmented plane‐wave calculations with spin–orbit interaction. The In 4d electrons are treated both as core and as valence electrons. We compare the performance of the local‐density approximation (LDA), the generalized gradient approximation (GGA) and the recently proposed non‐empirical meta‐generalized gradient approximation (Meta‐GGA) in calculations of the structural and electronic properties of InN. Band structures, densities of states, orbital‐resolved densities of states, charge densities and ionicity factors are analyzed in great detail. The calculated values of the energy gaps, bandwidths, spin–orbit and crystal‐field splittings and the correct band degeneracies are compared to experimental and/or ab‐initio results. The role played by relativistic effects and meta‐GGA functional on the band structure is discussed. For the structural properties meta‐GGA is more accurate and gives the best description of I

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Author

F. Litimein; B. Bouhafs; P. Ruterana

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley; Wiley - V C H Verlag GmbbH & Co. (ISSN 0031-8965)

Published

2006

Language

EN

Field

Materials Science (Physical Sciences)