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Volumn 55, Issue 23, 1997, Pages 15349-15352

Structural and electronic properties of diamond with hypothetical vacancies stabilized by nitrogen or boron atoms

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EID: 0001601454     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.55.15349     Document Type: Article
Times cited : (12)

References (16)
  • 1
    • 0042059097 scopus 로고
    • A. Y. Liu and M. L. Cohen, Phys. Rev. B 41, 10 727 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 10727
    • Cohen, M.1
  • 2
    • 0030569717 scopus 로고    scopus 로고
    • D. M. Teter and R. J. Hemley, Science 271, 53 (1996). We recalculated the bulk modulus of cubic (Formula presented)(Formula presented) and obtained 470 GPa, while our method yields 441 GPa for diamond. Our calculated difference from diamond (29 GPa) is in good agreement with their value of 28 GPa. Two special k points were used for the Brillouin zone integration and cutoff energy was set to 60 Ry. There are slight differences in the relaxed parameters from the above paper. We have compared various components of stress tensor and found that the major contribution to high bulk modulus is the kinetic part of electrons. The electronic structures of pseudocubic and cubic (Formula presented)(Formula presented) turn out to be almost the same.
    • (1996) Science , vol.271 , pp. 53
    • Teter, D.1    Hemley, R.2
  • 3
    • 0005095875 scopus 로고    scopus 로고
    • R. W. Cahn, Nature 380, 104 (1996).
    • (1996) Nature , vol.380 , pp. 104
    • Cahn, R.1
  • 13
    • 0001019259 scopus 로고
    • C. T. Chan, K. P. Bohnen and K. M. Ho, Phys. Rev. B 47, 4771 (1993). This method is efficient especially in the case of carbon nitrides, which are insulators.
    • (1993) Phys. Rev. B , vol.47 , pp. 4771
    • Chan, C.1    Bohnen, K.2    Ho, K.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.