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서지반출
Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study
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  • Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study
  • Structural, Magnetic, and Electronic Properties of Fe: A Screened Hybrid Functional Study
저자명
Jang. Young-Rok,Yu. Byung-Deok
간행물명
Journal of magnetics
권/호정보
2011년|16권 3호|pp.201-205 (5 pages)
발행정보
한국자기학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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.