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전이금속이 도핑된 ZnO의 전자구조와 자성에 대한 제일원리계산
윤선영(Sun Young Yun),차기범(Gi-Beom Cha),Sunglae Cho(Sunglae Cho),홍순철(Soon C. Hong) 한국자기학회 2005 韓國磁氣學會誌 Vol.15 No.1
In this study we investigate the electronic structure and magnetism of transition metal (TM=Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag) doped ZnO(TM_(0.25)Zn_(0.75)O), which are expected to have high Curie temperature. Full-potential Linearized Augmented Plane Wave (FLAPW) method is adopted with exchange-correlation potential expressed as general gradient approximation (GGA). The calculated magnetic moments of (TM_(0.25)Zn_(0.75)O) are 0.83, 3.03, 4.03, 3.48, 2.47, 1.56, 0.43, 0.75, 0.01 μ_B for TM=Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag, respectively. The nearest neighbor O atom to the transition metal is calculated to have a significant magnetic moment of about 0.1 μ_B, due to strong hybridization between O-p and TM-d bands. As the results, the systems may have larger magnetic moments in total, compared to the corresponding isolated atoms. The 3d TM doped systems exhibit the half-metallic character except Co, whereas the 4d TM doped systems behave like normal metals and low spin polarization at the Fermi levels.
Magnetism of Zinc-Blende Fe Chalcogenides (FeY, Y = S, Se and Te): First-Principles Calculations
Gul Rahman,Sunglae Cho,Soon Cheol Hong 한국물리학회 2008 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.53 No.1
Within the framework of density functional theory (DFT) in the generalized gradient approximation (GGA) using the full potential linearized augmented plane wave (FLAPW) method, we study the magnetism and the electronic properties of zinc-blende (ZB) Fe chalcogenides. The theoretical calculations show that the magnetic ground states of all of the ZB FeS, FeSe and FeTe considered in this study are antiferromagnetic (AFM). The calculated equilibrium lattice constant of ZB Fe chalcogenides in the AFM states varies linearly with the ionic radius of anion. The calculated density of states shows that these Fe chalcogenides are metals.