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실공간 TB - LMTO - recursion 전자구조 방법에 의한 자성연구 : Fe, Co, Ni
박진호(J. H. Park),조화석(H. S. Cho),윤석주(S. J. Youn),민병일(B. I. Min) 한국자기학회 1995 韓國磁氣學會誌 Vol.5 No.5
In order to study electronic structures for locally disordered systems, we have developed a first-principle self-consistent-spin-polarized real space band method (TB-LMTO-R), which combines the tight-binding(TB) linear-muffintin orbital(LMTO) band method and the recursion(R) method. The TB-LMTO-R method has been applied to ferromagnetic bcc Fe, hcp Co, and fcc Ni. With varying cluster sizes, recursion coefficients, and the order of the TB-Hamiltonian, we have calculated the local density of states(LDOS) and magnetic moments. It is found that the calculation with 5,000 atoms cluster, 40 continued fractions, and the second-order TB-Hamiltonian yields a convergent result in agreement with those from the conventional LMTO. In this way, we have demonstrated a physical transparency of the TB-LMTO-R method as a real space description.