메뉴 건너뛰기




Volumn 13, Issue 20, 2011, Pages 9831-9838

The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory

Author keywords

[No Author keywords available]

Indexed keywords


EID: 79955591873     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0cp02777d     Document Type: Article
Times cited : (15)

References (37)
  • 29
    • 0001204250 scopus 로고    scopus 로고
    • DFT fully optimized VOPO leads to the same Mulliken populations, band structure, and density of states found using the experimental structure
    • I. D. R. Moreira F. Illas Phys. Rev. B: Condens. Matter 1997 55 4129 4137
    • (1997) Phys. Rev. B: Condens. Matter , vol.55 , pp. 4129-4137
    • Moreira, I.D.R.1    Illas, F.2
  • 33
    • 33646637467 scopus 로고
    • For the finite cluster model, all calculations were carried out with Jaguar 7.0 using the B3LYP hybrid-density functional. For the geometry optimizations, we used the Los Alamos effective core potential (ECP) with the double-ζ contraction of valence functions for vanadium and phosphorus atoms and 6-31G** for the others
    • J. C. Bonner M. E. Fisher Phys. Rev. 1964 135 A640
    • (1964) Phys. Rev. , vol.135 , pp. 640
    • Bonner, J.C.1    Fisher, M.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.