@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",
}