• Journal of the Korean Magnetics Society
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• v.21 no.2
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• pp.43-47
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• 2011

It is known that the Fe-Al transition metal compounds have a lot of disagreement about structural stability and magnetism. In this study, the correlation between magnetism and atomic structure of ordered $B_2$, $L1_2$, and $D0_3$ structured Fe-Al compounds has been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found that considered all the structures were calculated to be stabilized in a ferromagnetic state. The calculated spin magnetic moments of the Fe atoms for B2 and $L1_2$ structures were 0.771 and 2.373 ${\mu}_B$, respectively, and that of Fe(I) and Fe(II) in $D0_3$ structure calculated to be 2.409 ${\mu}_B$, 1.911 ${\mu}_B$, respectively. In order to investigate structural stability between $L1_2$ and $D0_3$ structures, we performed the formation enthalpy calculations. As a result, the $D0_3$ structure is found to be more favorable than $L1_2 one by energy difference 16 meV/atom, which is well consistent with the experimental observation. We understood about structural stability and magnetism for Fe-Al compounds in terms of analysis of their atomic and electronic structures.

• Journal of Magnetics
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• v.6 no.3
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• pp.80-82
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• 2001

We have investigated magnetism of $Fe_2 /Ir_4$(001) superlattice in terms of a first-principles calculation by using an all-electron full-potential linearized augmented plane-wave (FLAPW) method within the generalized gradient approximation (GGA). We considered two magnetic states, the ferromagnetic (FM) and antiferromagnetic (AFM) coupled states between the Fe layers. It was found that the FM state was energetically more stable than the AFM one by 0.166 eV. Calculated magnetic moments of the Fe layers were, in absolute values, 2.45$\mu_B$ and 2.30 $\mu_B$for the FM and AFM states, respectively. We also found that the Ir layers had very small magnetic moments less than 0.1 $\mu_B$ for both magnetic states. In all the magnetic states, the subinterface Ir layers were coupled antiferromagnetically to the interface Ir layers, while the interface Ir layers were always coupled frerromagnetically to the interface Fe layers. These results contradicted to recent experimental reports of magnetically "dead"Fe layers in Fe/Ir superlattices for which the Fe layer thickness was less than two atomic layers. We attributed that the experimentally observed "dead"Fe layers were due to possible interdiffusion between Ir and Fe layers.en Ir and Fe layers.

• Proceedings of the Korean Magnestics Society Conference
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• 2003.06a
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• pp.196-197
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• 2003

전자의 스핀정보를 이용한 spintronics 기술이 발전하면서 상온 강자성 반도체에 대한 연구가 주목을 각광 받고 있다. 자성반도체에 대한 연구는 diluted magnetic semiconductor(DMS)에 대한 연구로 시작되었다 할 수 있다. 과거 DMS는 II-IV족 또는 III-V족 반도체에 Mn, Cr, Co, Fe 원소들을 도핑 시켜 제작하여 왔으나, 상온 이상에서 강자성 특성을 가지는 DMS을 제작하는 데는 실패하였다. 최근에 Dietl 팀이 mean field 이론을 이용하여 망간이 도핑된 ZnO가 실온이상의 Tc를 가질 수도 있을 것으로 예측하였다.

• Journal of the Korean Magnetics Society
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• v.19 no.2
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• pp.43-46
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• 2009

The magnetic and structural properties of the (8, 0) BN nanotubes with transition metals (TM) of Fe, Co, or Ni substitution for B or N were investigated using a first-principles calculation. It was found that TM substitution makes the cross section being distorted and the bond length TM-B or TM-N being longer than that of the original B-N one. The magnetic moment is larger for the TM substitution for B than one for N, and it is mainly due to the 3d electrons of TM atoms.

• Journal of the Korean Magnetics Society
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• v.19 no.5
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• pp.165-170
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• 2009

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 $_{{\mu}B}$ in FM states and 2.624, 2.879, 2.922, and 3.001 $_{{\mu}B}$ in AFM states.

• Journal of the Korean Magnetics Society
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• v.15 no.1
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• pp.1-6
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• 2005

In this study we investigate the electronic structure and magnetism of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag ) deped ZnO($TM_{0.25}Zn_{0.75}O$), which are expected to have Curie temperature. Full-potential Linearized Augmented Plane Wave(FLAPW) metod 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 ${\mu}_B$ 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${\mu}_B$, ?? 새 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, wheres the 4d TM doped systems behave like normal metals and low spin polarization at the Fermi levels.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.60-60
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• 2011

Giant magnetoresistance (GMR), tunneling magnetoresistance (TMR), and magnetic random-access memory (MRAM) are currently active research areas in spintronics. The high magnetoresistance and the high spin polarization (P) of electrons in the ferromagnetic electrodes of tunnel junction or intermediate layers are required. Magnetite, Fe3O4, is predicted to possess as half-metallic nature, P ~ 100% spin polarization, and has a high Curie temperature (TC~850 K). Experiments demonstrated that the P~($80{\pm}5$)%, ~($60{\pm}5$)%, and ~40-55% for epitaxial (111), (110) and (001)-oriented Fe3O4 thin films, respectively. Epitaxial Fe3O4 films may enable us to investigate the effects of half metals on the spin transport without grain-boundary scattering.In addition, it has been reported that the Verwey transition (TV, a first order metal-insulator transition) of 120 K in bulk Fe3O4 is strongly affected by many parameters such as stoichiometry and stress, etc. Here we report that the growth modes, magnetism and transport properties of Fe3O4 thin films were strongly dependent on the oxygen pressure during film growth. The average roughness decreases from 1.021 to 0.263 nm for the oxygen pressure increase from $2.3{\times}10-7$ to $8.2{\times}10^{-6}$ Torr, respectively. The 120 K Verwey transition in Fe3O4 was disappeared for the sample grown under high oxygen pressure.

• Journal of the Korean Magnetics Society
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• v.23 no.4
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• pp.117-121
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• 2013

In this study we investigated magnetism and magnetostriction of B2-structured FeX (X = Al, Si, Ni, Ga, Ge, and Sn) using a first-principles method, in order to survey the possibility of developing a transition metal based magnetostriction material. The Full-potential Linearized Augmented Plane Wave method was employed for solving the Kohn-Sham equation within the generalized gradient approximation for exchange-correlation interaction between electrons. FeX alloys are stabilized in ferromagnetic states except for the FeSi and FeGe alloys. Magnetostrcition coefficients of FeX (X = Al, Ni, Ga, and Sn) were calculated to be -5, +6, -84, -522ppm, respectively. It is noteworthy that the magnetostriction coefficient (-522ppm) of FeSn is larger than that (+400ppm) of Gafenol.