Ab initio calculations of charged point defects in GaN

Andris Guļāns; R. A. Evarestov; I. Tale; C. C. Yang

doi:10.1002/pssc.200460219

Ab initio calculations of charged point defects in GaN

Andris Guļāns^*
, R. A. Evarestov
, I. Tale
, C. C. Yang

^*Corresponding author for this work

St. Petersburg State University
National Taiwan University

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

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 VG_a 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.

Original language	English
Pages (from-to)	507-510
Number of pages	4
Journal	Physica Status Solidi C: Conferences
Volume	2
Issue number	1
DOIs	https://doi.org/10.1002/pssc.200460219
Publication status	Published - 2005

OECD Field of Science

1.3 Physical Sciences

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10.1002/pssc.200460219

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title = "Ab initio calculations of charged point defects in GaN",

abstract = "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 MgGa, ZnGa, SiN and CN (the most common dopants) were considered for charge states 0, ±1, -2. The vacancies of VGa 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.",

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T1 - Ab initio calculations of charged point defects in GaN

AU - Guļāns, Andris

AU - Evarestov, R. A.

AU - Tale, I.

AU - Yang, C. C.

PY - 2005

Y1 - 2005

N2 - 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 MgGa, ZnGa, SiN and CN (the most common dopants) were considered for charge states 0, ±1, -2. The vacancies of VGa 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.

AB - 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 MgGa, ZnGa, SiN and CN (the most common dopants) were considered for charge states 0, ±1, -2. The vacancies of VGa 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.

UR - https://www.scopus.com/pages/publications/27344435051

U2 - 10.1002/pssc.200460219

DO - 10.1002/pssc.200460219

M3 - Article

AN - SCOPUS:27344435051

SN - 1610-1634

VL - 2

SP - 507

EP - 510

JO - Physica Status Solidi C: Conferences

JF - Physica Status Solidi C: Conferences

IS - 1

ER -

Ab initio calculations of charged point defects in GaN

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OECD Field of Science

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