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Volumn 325, Issue , 2000, Pages 105-110

Why is nitrogen so different? Structure, bonding and magnetic properties of some model nitrides, carbides and phosphides

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CARBIDES; CERIUM COMPOUNDS; CHEMICAL BONDS; CRYSTAL STRUCTURE; ELECTRONIC DENSITY OF STATES; IRON COMPOUNDS; MAGNETIC PROPERTIES; PHOSPHORUS COMPOUNDS; STOICHIOMETRY;

EID: 0033892365     PISSN: 02555476     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.4028/www.scientific.net/msf.325-326.105     Document Type: Article
Times cited : (4)

References (24)
  • 4
  • 22
    • 0342765338 scopus 로고    scopus 로고
    • note
    • The lattice constant used for FeC, 3.96 Å, was obtained by minimizing the total energy of the system as the volume of the unit cell was changed. Changes of as much as 0.1 Å in either direction do not affect the analysis presented here.
  • 23
    • 0343199930 scopus 로고    scopus 로고
    • note
    • The lattice constant used for FeN/NaCl, 4.00 Å, was obtained by minimizing the spinpolarized total energy with respect to cell volume. The spin-polarized calculation is necessary, as FeN/NaCl is magnetically active (the Fe has 1.3 unpaired electrons in our geometry). Our results agree quite well with previously published theoretical estimates of the lattice constant of FeN/NaCl [24].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.