Ab initio calculations of charged point defects in GaN | Zendy

Gulans A. | Zendy; Evarestov R. A. | Zendy; Tale I. | Zendy; Yang C.C. | Zendy

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Ab initio calculations of charged point defects in GaN

Author(s) -

Gulans A.,

Evarestov R. A.,

Tale I.,

Yang C.C.

Publication year - 2005

Publication title -

physica status solidi (c)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.21

H-Index - 46

eISSN - 1610-1642

pISSN - 1610-1634

DOI - 10.1002/pssc.200460219

Subject(s) - linear combination of atomic orbitals , crystallographic defect , ab initio , charge (physics) , supercell , density functional theory , dopant , impurity , materials science , chemistry , atomic physics , molecular physics , condensed matter physics , computational chemistry , physics , doping , quantum mechanics , basis set , thunderstorm , organic chemistry , meteorology

The Generalized Gradient Approximation (GGA) of a Density Functional Theory (DFT) in LCAO basis is used to determine electronic structure of charged point defects in hexagonal GaN. Impurities of Mg Ga , Zn Ga , Si N and C N (the most common dopants) were considered for charge states 0, ±1, –2. The vacancies of V Ga and V N were considered for charge states 0 and 0, ±1, ±2 respectively. The defects in consideration are compared from the point of view of the one‐electron states localization. All the calculations were performed for a supercell containing 96 atoms. The divergence due to periodically repeated charges has been eliminated by the use of a uniform background charge of an opposite sign. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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