• Nuclear Engineering and Technology
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• 제37권3호
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• pp.293-298
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• 2005

We have performed the density functional theory calculations of $UO_2$ using the spin-polarized generalized gradient approximation (SP-GGA) and the SP-GGA+U approach. The SP-GGA+U approach correctly predicts the insulating electronic structure with antiferromagnetic ordering, but the SP-GGA calculations predict metallic behavior. The cohesive properties obtained from the SP-GGA+U calculations are in good agreement with the available experimental results and previous calculations. The spin-polarized local density of states shows that the antiferromagnetic ordering of $UO_2$ is governed by 5f orbitals of uranium ion. Our calculations demonstrate that the strong correlation of U 5f electrons should be taken into account for a reliable description of $UO_2$ physics.

• Journal of Magnetics
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• 제15권1호
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• pp.1-6
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• 2010

The magnetic properties of amorphous Fe were investigated by examining the electronic structures of structurally disordered Fe systems generated from crystalline bcc and fcc Fe using a Monte-Carlo simulation. As a rst principles band method, the real space spin-polarized tight-binding linearized-mun-tin-orbital recursion method was used in the local spin density approximation. Compared to the crystalline system, the electronic structures of the disordered systems were characterized by a broadened band width, smoothened local density of states, and reduced local magnetic moment. The magnetic structures depend on the short range configurations. The antiferromagnetic structure is the most stable for a bcc-based disordered system, whereas the noncollinear spin spiral structure is more stable for a fcc-based system.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.127.1-127.1
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• 2013

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

• 한국자기학회지
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• 제5권5호
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• pp.846-853
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• 1995

국소섭동을 포함하는 비대칭성 계의 전자구조 물성을 연구하기 위해서 밀접 결합 (tight-binding ; TB) linear-muffin-tin-orbital(LMTO) 방법과 회귀(recursion ; R) 방법을 결합한 실공간 전자구조 방법인 제일원리-자체충족적-스핀분극 TB-LMTO-R 방법을 개발하였다. 이 방법을 강자성 물질인 bcc Fe, hcp Co, fcc Ni등에 적용하여 송이의 크기, 회귀 계수, TB-LMTO Hamiltonian의 차수등을 변화시키며 국소 상태밀도와 자기 모멘트등의 수치적 수렴도를 고찰하였다. 송이 크기는 5,000개 원자 이상, 연속 분수 계수 n은 40이상, TB-LMTO Hamiltonian의 차수는 2차 이상이며 TB-LMTO-R 방법이 기존의 LMTO 방법의 결과와 거의 일치하는 결과를 준다는 사실을 얻었고 실공간 전자 구조 방법으로 TB-LMTO-R 방법의 충분한 신뢰도를 확인 하였다.