지원사업
학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 발행연도
- 2011.9
- 수록면
- 201 - 205 (5page)
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초록· 키워드
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We performed total energy and electronic structure calculations for the basic ground state properties of Fe using the conventional generalized gradient approximation (GGA) and screened hybrid functionals as the form of the exchange-correlation functional. To that end, we calculated structural (equilibrium lattice constants, bulk moduli, and cohesive energies) and electronic (magnetic moments and densities of states) properties. Both functional calculations gave the correct ground state, the ferromagnetic bcc phase, in which the structural parameters agreed well with experimental results. However, the description of the cohesive energies and magnetic moments at the ground state exhibited different behavior from each other: the unusually small cohesive energy and large magnetic moment were observed in the screened hybrid functional calculations compared to the GGA calculations. The reason for the difference was examined by analyzing the calculated electronic structures.
목차
1. Introduction
2. Computation Method
3. Results and Discussion
Summary
Acknowledgment
References
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UCI(KEPA) : I410-ECN-0101-2013-428-000709150