First-principles study on energetics of cBN(001) reconstructed surfaces

Jun Yamauchi; Masaru Tsukada; Satoshi Watanabe; Osamu Sugino

doi:10.1016/0039-6028(95)00826-8

First-principles study on energetics of cBN(001) reconstructed surfaces

Jun Yamauchi, Masaru Tsukada, Satoshi Watanabe, Osamu Sugino

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

51 Citations (Scopus)

Abstract

Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically. Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.

Original language	English
Pages (from-to)	L1037-L1041
Journal	Surface Science
Volume	341
Issue number	3
DOIs	https://doi.org/10.1016/0039-6028(95)00826-8
Publication status	Published - 1995 Nov 10
Externally published	Yes

Keywords

Boron nitride
Density functional calculations
Semiconducting surfaces
Surface defects
Surface energy
Surface relaxation and reconstruction
Surface structure
Surface thermodynamics

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/0039-6028(95)00826-8

Cite this

@article{48e9e563a88644049107a01c2c672b38,

title = "First-principles study on energetics of cBN(001) reconstructed surfaces",

abstract = "Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically. Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.",

keywords = "Boron nitride, Density functional calculations, Semiconducting surfaces, Surface defects, Surface energy, Surface relaxation and reconstruction, Surface structure, Surface thermodynamics",

author = "Jun Yamauchi and Masaru Tsukada and Satoshi Watanabe and Osamu Sugino",

note = "Funding Information: We are indebted to Dr. K. Shiraishi, Professor T. Nakayama, Dr. K. Kobayashi and Professor N. Shima for much useful advice on calculational programs and various discussions. We wish to thank Dr. T. Ohno for fruitful discussions on GaAs surfaces. This work is partially supported by Grant-in-Aid from the Ministry of Education, Science and Culture of Japan. The numerical calculations were performed by S-3800 at the Computer Center of University of Tokyo and by HITAC S-820 at Institute of Molecular Science.",

year = "1995",

month = nov,

day = "10",

doi = "10.1016/0039-6028(95)00826-8",

language = "English",

volume = "341",

pages = "L1037--L1041",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "3",

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TY - JOUR

T1 - First-principles study on energetics of cBN(001) reconstructed surfaces

AU - Yamauchi, Jun

AU - Tsukada, Masaru

AU - Watanabe, Satoshi

AU - Sugino, Osamu

N1 - Funding Information: We are indebted to Dr. K. Shiraishi, Professor T. Nakayama, Dr. K. Kobayashi and Professor N. Shima for much useful advice on calculational programs and various discussions. We wish to thank Dr. T. Ohno for fruitful discussions on GaAs surfaces. This work is partially supported by Grant-in-Aid from the Ministry of Education, Science and Culture of Japan. The numerical calculations were performed by S-3800 at the Computer Center of University of Tokyo and by HITAC S-820 at Institute of Molecular Science.

PY - 1995/11/10

Y1 - 1995/11/10

N2 - Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically. Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.

AB - Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically. Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.

KW - Boron nitride

KW - Density functional calculations

KW - Semiconducting surfaces

KW - Surface defects

KW - Surface energy

KW - Surface relaxation and reconstruction

KW - Surface structure

KW - Surface thermodynamics

UR - http://www.scopus.com/inward/record.url?scp=0029406199&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0029406199&partnerID=8YFLogxK

U2 - 10.1016/0039-6028(95)00826-8

DO - 10.1016/0039-6028(95)00826-8

M3 - Article

AN - SCOPUS:0029406199

SN - 0039-6028

VL - 341

SP - L1037-L1041

JO - Surface Science

JF - Surface Science

IS - 3

ER -

First-principles study on energetics of cBN(001) reconstructed surfaces

Abstract

Keywords

ASJC Scopus subject areas

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