http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
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.
오영기,신익동,조화석 嶺南大學校 基礎科學硏究所 1995 基礎科學硏究 Vol.15 No.-
We have studied the electronic structure and formation energies of defect in GaN using ab-initio Hartree-Fock theory. Our results reveal the vacancy to be dominant defects in GaN are energetically less favorable. These show that the isolated point defects and particularly the nitrogen vacancy can be excluded as the source for the n-type conductivity in as-grown GaN, contrary to the generally accepted picture.
실리콘 (100) 표면에서의 전기장 기울기에 대한 계산
오영기,조화석 嶺南大學校 基礎科學硏究所 1995 基礎科學硏究 Vol.15 No.-
We have presented a theoretical study that the electric field gradient(EFG) of the Si(100)surface can be calculated using the Hartree-Fock cluster technique employing the Gaussian basis-set. We showed that the electric field gradients of the ideal and the (2x1) reconstructed Si(100) surfaces are 0.566 and 0.387 x ?? esu/㎤, respectively, because they are different in bonding mechanism. With the surface atomic charges and the Mulliken populations of the molecular orbitals, we were able to explain the charge transfer and the bonding properties between the surface atom and the second-layered atom.
박진호,이재익,신익동,김민기,신재범,이현주,조화석 嶺南大學校 基礎科學硏究所 1998 基礎科學硏究 Vol.18 No.-
We have studied the nuclear quadrupole interaction of flurine(F) atom implanted in gallium nitride(GaN) cluster models and the defect formation energies in Gan cluster using Hartree-Fock(HF) theory. As results, the total energy values were -8020.3328Hartree at the intrabond site and -8020.3769Hartree at the antibonding site bonded to Ga respectively. These results show that F reside at the Ga antibonding site rather than at the intrabond site in GaN crystal.
오영기,박진호,조화석 嶺南大學校 基礎科學硏究所 1995 基礎科學硏究 Vol.15 No.-
The formation of Schottky barriers at metal/semiconductor interfaces has attracted much attention. We study the electronic properties of a NiSi₂/Si interfaces and discuss the recursion method and the self-consistent field calculation method. We have constructed a simple, precisely defined model of semiconductor interface in charge-equilibrium with metals. Numerical calculations reveal that the Schottky barrier heights are 0.52eV for A0type NiSi₂/Si(111) interface, 0.80eV for B-type, and 0.29eV for NiSi₂/ Si(001) interface, in agreement with experiments.