Electronic structure of a nitrogen vacancy in cubic gallium nitride

V. A. Gubanov; A. F. Wright; J. S. Nelson; C. Y. Fong; B. M. Klein

Electronic structure of a nitrogen vacancy in cubic gallium nitride

V. A. Gubanov
, A. F. Wright
, J. S. Nelson
, C. Y. Fong
, B. M. Klein

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

A nitrogen vacancy in zinc-blende structure gallium nitride (c-GaN) is investigated by the plane-wave pseudopotential (PWPP) and tight binding-linear combination of muffin tin orbitals (TB-LMTO) methods using 32- and 64- atom supercells. The relaxation of the nearest Ga atom to the vacancy site is found to be inward by 0.069 a.u., with a relaxation energy of 0.04 eV/N-atom vacancy. The shell-projected, total and partial densities of states and the charge density maps are obtained to provide detailed information on energy and spatial localization of the N vacancy states.

Original language	English
Title of host publication	Materials Research Society Symposium - Proceedings
Pages	509-514
Number of pages	6
Volume	395
State	Published - Jan 1 1996
Externally published	Yes

Cite this

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title = "Electronic structure of a nitrogen vacancy in cubic gallium nitride",

abstract = "A nitrogen vacancy in zinc-blende structure gallium nitride (c-GaN) is investigated by the plane-wave pseudopotential (PWPP) and tight binding-linear combination of muffin tin orbitals (TB-LMTO) methods using 32- and 64- atom supercells. The relaxation of the nearest Ga atom to the vacancy site is found to be inward by 0.069 a.u., with a relaxation energy of 0.04 eV/N-atom vacancy. The shell-projected, total and partial densities of states and the charge density maps are obtained to provide detailed information on energy and spatial localization of the N vacancy states.",

author = "Gubanov, \{V. A.\} and Wright, \{A. F.\} and Nelson, \{J. S.\} and Fong, \{C. Y.\} and Klein, \{B. M.\}",

year = "1996",

month = jan,

day = "1",

language = "English",

volume = "395",

pages = "509--514",

booktitle = "Materials Research Society Symposium - Proceedings",

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T1 - Electronic structure of a nitrogen vacancy in cubic gallium nitride

AU - Gubanov, V. A.

AU - Wright, A. F.

AU - Nelson, J. S.

AU - Fong, C. Y.

AU - Klein, B. M.

PY - 1996/1/1

Y1 - 1996/1/1

N2 - A nitrogen vacancy in zinc-blende structure gallium nitride (c-GaN) is investigated by the plane-wave pseudopotential (PWPP) and tight binding-linear combination of muffin tin orbitals (TB-LMTO) methods using 32- and 64- atom supercells. The relaxation of the nearest Ga atom to the vacancy site is found to be inward by 0.069 a.u., with a relaxation energy of 0.04 eV/N-atom vacancy. The shell-projected, total and partial densities of states and the charge density maps are obtained to provide detailed information on energy and spatial localization of the N vacancy states.

AB - A nitrogen vacancy in zinc-blende structure gallium nitride (c-GaN) is investigated by the plane-wave pseudopotential (PWPP) and tight binding-linear combination of muffin tin orbitals (TB-LMTO) methods using 32- and 64- atom supercells. The relaxation of the nearest Ga atom to the vacancy site is found to be inward by 0.069 a.u., with a relaxation energy of 0.04 eV/N-atom vacancy. The shell-projected, total and partial densities of states and the charge density maps are obtained to provide detailed information on energy and spatial localization of the N vacancy states.

UR - https://www.scopus.com/pages/publications/0029770731

M3 - Conference contribution

VL - 395

SP - 509

EP - 514

BT - Materials Research Society Symposium - Proceedings

ER -

Electronic structure of a nitrogen vacancy in cubic gallium nitride

Abstract

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