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Volumn 80, Issue 1, 2009, Pages

Exchange coupling in transition metal monoxides: Electronic structure calculations

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EID: 68949131375     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.014408     Document Type: Article
Times cited : (138)

References (68)
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    • The Heisenberg Hamiltonian can be defined in several ways. Often the sum is multiplied with the factor 1/2, which corresponds to counting each ij pair only once. Sometimes the minus sign is omitted. In our case also the absolute values of the spin vectors Si and Sj are included in the Jij and instead the unit vectors ei and ej are used. One has to take care of this when comparing exchange parameters Jij of different works.
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    • For the MC simulations this factor for the Hamiltonian corresponds to a scaling of the temperature with the same factor. A quantum mechanical calculation for the MFA yields [33] ΘAB = 2 3 kB (S+1) S JAB (0) for the TMO. So going from classical to quantum treatment also corresponds to multiplying with (S+1) /S. Therefore, we multiplied the classical RPA result with (S+1) /S, analogous to the MFA. The values obtained from this show excellent agreement with such we get by using the RPA approach by Lines, which is a quantum approach that, however, considers only nearest and next-nearest-neighbor interaction and is valid only for the TMO and materials with the same magnetic structure.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.