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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.
면심입방 금속(Cu, Rh, Pd, Ag) (001) 표면 위의 철 단층의 자성
윤원석(Won Seok Yun),차기범(Gi-Beom Cha),노태환(Tae Hwan Rho),한동호(Dong Ho Han),홍순철(Soon Cheol Hong) 한국자기학회 2009 韓國磁氣學會誌 Vol.19 No.5
It is well-known that a meta-stable fcc bulk Fe has an antiferromagnetic (AFM) ground state and could be synthesized by growing Fe on a proper fcc metal substrate. In this study magnetism of Fe monolayers on nonmagnetic fcc transition metal (Cu, Rh, Pd, and Ag) (001) surfaces has been investigated using the all-electron full-potential linearized augmented plane wave method. The Fe monolayers on Rh(001) and Pd(001) surfaces were calculated to be stabilized in an AFM state, whereas the Fe monlayers on Cu(001) and Ag(001) surfaces are stabilized in a ferromagnetic (FM) state. Noting that Cu and Ag have the smallest and largest lattice constants and the fcc bulk Fe with a larger lattice constant is getting stabilized in a ferromagnetic state, it is unexpectable and interesting. The calculated magnetic moments of the Fe atoms on Cu, Rh, Pd, and Ag(001) surfaces are 2.811, 2.945, 2.987, and 2.990 μ<SUB>B</SUB> in FM states and 2.624, 2.879, 2.922, and 3.001 μ<SUB>B</SUB> in AFM states.