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- W75205265 abstract "다중강전자 상태의 <TEX>$YMnO_3,;ScMnO_3$</TEX>의 전자구조와 자기구조를 국소스핀밀도근사(LSDA)를 이용하여 계산하였다. 강자성 상태이며 강유전 상태의 전자구조는 육방정계 구조로 인하여 Mn 3d 에너지띠가 분리되어 띠틈을 나타내었다. 이러한 에너지 띠틈과 작은 Y, Sc 이온의 반경으로 인하여 <TEX>$YMnO_3,;ScMnO_3$</TEX>는 반강자성 강유전적 성질을 가지는 다중강전자 구조를 가지고 있음을 보았다. 또한 총에너지 계산을 통하여 반강자성, 강유전 상태가 가장 안정됨이 실험과 일치하였다. We have studied electronic structures and magnetic properties of <TEX>$YMnO_3,;ScManO_3$</TEX> with hexagonal structure using Full Potential Linearized Augmented Plane Wave (FLAPW) method based on LSDA method. LSDA calculation results show that multiferroic <TEX>$YMnO_3$</TEX> shows energy gap due to hexagonal symmetry and magnetic interaction. Because of insulating gap and small Y ion, <TEX>$YMnO_3$</TEX> shows magnetic and ferroelectric state. However, <TEX>$ScMnO_3$</TEX> does not show the energy gap because of strong hybridization of Mn-O for LSDA calculation. We confirmed the stability of multiferroic state for <TEX>$YMnO_3;and;ScManO_3$</TEX> using total energy calculations. The antiferromagnetic and ferroelectric states have the lowest energy about 100 meV." @default.
- W75205265 created "2016-06-24" @default.
- W75205265 date "2007-08-31" @default.
- W75205265 modified "2023-09-25" @default.
- W75205265 title "The Electronic Structure Calculations for Hexagonal Multiferroic Materials" @default.
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- W75205265 doi "https://doi.org/10.4283/jkms.2007.17.4.152" @default.
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