• Journal of the Korean Magnetics Society
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• v.18 no.6
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• pp.211-216
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• 2008

The effects of Si impurity on electronic structures and magnetism of bcc Fe are investigated by using a first-principles method by considering spin-orbit coupling. In order to describe the Si impurity, a 27 atomic bcc Fe supercell has been considered. The Kohn-Sham equation was solved in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The effects of spin-orbit coupling were calculated self-consistently by considering spin-diagonal terms based on second variation method. For the ferromagnetic (FM) state without considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.143{\mu}B$, while the magnetic moments of Fe atoms were calculated to be $2.214{\mu}B$, $2.327{\mu}B$, and $2.354{\mu}B$ in away from the Si atom, respectively. However, the FM state with considering SOC, the spin magnetic moment of the Si impurity was calculated to be $-0.144{\mu}B$, which is not affected significantly by SOC, but the spin magnetic moments of Fe atoms were calculated $2.189{\mu}B$, $2.310{\mu}B$, and $2.325{\mu}B$, respectively, which are much reduced value compared to those of the FM state without SOC. Comparing the total charge density and spin density, those features are thought to be originated by the screening distortions of the Fe $t_{2g}$ orbital, which can be obtained by considering SOC.

• Journal of the Korean Magnetics Society
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• v.15 no.4
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• pp.217-220
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• 2005

The electronic structure and magnetism of Fe chain along the [110] direction on Ag(001) were investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation (GGA). The magnetic moment of Fe atom in Fe chain is calculated to be $3.02\;{\mu}_B$, which is slightly larger than that ($2.99\;{\mu}_B$) of the Fe[110] chain on Cu(001). The reduced coordination number for the Fe chain induced the Fe-d band narrowing and exchange-splitting enhancement, which are responsible for the large magnetic moment of the Fe chain. The calculated band width of the Fe-d band and the exchange-splitting are 1.7 eV and 3.2 eV, respectively.

• Journal of the Korean Magnetics Society
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• v.25 no.2
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• pp.31-38
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• 2015

Recently, a first-principles study led to a prediction that quaternary Heusler compounds, CoFeCrZ (Z = Ga, Ge) are excellent half-metallic ferromagnets. In this study, we investigate the electronic and the magnetic properties at the (001) surfaces of CoFeCrGa and CoFeCrGe by means of the full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation. We considered two types of surface termination: CoFe-terminated and CrZ-terminated surfaces, Z being either Ga or Ge. From the calculated total magnetic moments and the local density of states, we found that half-metallicity is not preserved for all the surfaces. But the calculated atomic density of states showed that CrGa-terminated surface of the CoFeCrGa is almost half-metallic. The magnetic moment of the Co, Fe, or Cr atoms at the surface or subsurface layers in each system had very different values.

• Journal of the Korean Magnetics Society
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• v.14 no.3
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• pp.94-98
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• 2004

The electronic structures and magnetism of MgCCo$_3$(001) surface terminated by the plane with the MgCo-Term (Mg, Co terminated) and the CCo-Term (C, Co terminated) were investigated using the all-electron full-potential linearized augmented Plane-wave method. For the MgCo-Term, the magnetic moment of Co atom of the surface is strongly enhanced to 1.00$\mu$$_{B}$, while the magnetic moment of Co atom of the subsurface is similar to that of the center layers. For the CCo-Term, the magnetic moments of Co atoms are enhanced to 0.75 and 0.80$\mu$$_{B}$ for the surface and subsurface layers, respectively. The magnetic moments of C and Mg atoms are coupled antiferromagnetically to that of the neighbour Co atoms. From the calculated density of states, we see that the enhancements of magnetic moments of Co atoms are closely related to localization of the Co-3d states.

• Journal of Magnetics
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• v.12 no.3
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• pp.97-102
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• 2007

We have investigated the electronic structures and magnetism of a full Heusler alloy $Co_2CrGa(001)$ surface by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). We considered two types of different terminations: the Co-terminated (Co-Term) and the CrGa-terminated (CrGa-Term) surfaces. From the calculated layer-projected density of states (LDOS), we found that the surface of the CrGa-Term shows nearly half-metallic character while that of the Co-Term is far from the half-metallic. For the Co-Term, the surface Co atom moves down to the bulk region by $0.05{\AA}A$, while the subsurface Cr and Ga atoms move up to the surface layer by 0.05 and $0.01{\AA}$, respectively. For the CrGa-Term, there is a large inward relaxation of the surface Ga atom $(0.07{\AA})$, but the relaxation of the surface Cr atom is very small $(0.01{\AA})$. The relaxations affect not much to the overall shapes of DOS for both terminations, but make the surface states of the surface Cr and Ga atoms for the CrGa-Term shift to higher energy that enhances the nearly half-metallic character of the CrGa-Term. The magnetic moments of the surface $Cr(2.98{\mu}_B)$ in the CrGa-Term and the surface $Co(1.17{\mu}_B)$ in the Co-Term were much increased compared to those of the inner-layers $(1.79\;and\;0.77{\mu}_B)$, respectively, while that of the subsurface Cr atom in the Co-Term was decreased to $1.19{\mu}_B$.

• Journal of the Korean Magnetics Society
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• v.25 no.5
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• pp.139-143
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• 2015

The surface magnetism of the CsCl structured Co binary compounds, CoX (X = Ti, V, Nb) (001) surface was studied with the calculated electronic structure data obtained by the full-potential linearized augmented plane-wave (FLAPW) method. The magnetic moment of the surface Co atom of the Co-terminated CoTi(001) system was $1.19{\mu}_B$, which is enhanced compared with that of the Co atom in the center layer. The magnetic moment of the surface V atom in the V terminated the CoV(001) system was $1.64{\mu}_B$, which is more than twice of the center layered V atom. The magnetic moment of surface Co atom in the Co terminated CoV(001) system has the value of $1.34{\mu}_B$, little bit smaller than the bulk value. The magnetism was disappeared in the Co terminated CoNb(001) system, and the magnetic moment of the surface Nb atom in the Nb terminated CoNb(001) system was $0.26{\mu}_B$ which is little bit decreased compared to the center layer value.

• 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.26 no.1
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• pp.1-6
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• 2016

Pd has the highest magnetic susceptibility among single element metals and often shows ferromagnetism under some special environments. In this paper, we report magnetism of 5- and 9-monolayers (ML) calculated by using full-potential linearized augmented plane wave method. Exchange-correlation interaction is taken into account in local density approximation (LDA) and generalized gradient approximation (GGA) and calculational results in LDA and GGA are compared with each other. It is found that calculations by LDA are more reliable compared to those by GGA because LDA prediction of paramagnetism of bulk Pd is consistent with experiments, whereas GGA predicts wrongly ferromagnetim of bulk Pd. Calculational results in LDA on a 5-ML Pd(111) thin film shows a ferromagnetic ground state unlike a paramagnetic ground state of bulk Pd. The center Pd layer of the 5-ML Pd(111) thin film has the largest magnetic moment ($0.273{\mu}_B$) among the layers and |m| = 1 orbital states play a dominant role in stabilizing the ferromagnetism of the 5-ML Pd(111) thin film. A 9-ML Pd(111) thin film in a ferromagnetic state has almost the same total energy as in a paramagnetic state. Since the magnetization of the 9-ML Pd(111) thin film is stable, the ferromagnetic state may be meta-stable.

• Journal of the Korean Magnetics Society
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• v.18 no.4
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• pp.131-135
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• 2008

The electronic structures, magnetism, and half-metallicity of the full-Heusler $Co_2TiSn$(001) surfaces have been investigated by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. We have considered both of the Co atoms terminated(Co-term) and the TiSn atoms terminated(TiSn-term) surfaces. From the calculated density of states, we found that the half-metallicity was destroyed at the surface of the Co-term, while the half-metallicity was retained at the TiSn-term. For the surface of the Co-term, due to the reduced coordination number the occupied minority d-states were shifted to high energy regions and that cross the Fermi level, thus destroy the surface half-metallicity. On the other hand the surface states at the surface of the TiSn-term were located just below the Fermi level, which reduces the minority spin-gap with respect to that of the center layer. The calculated magnetic moment of the surface Co atom for the Co-term was increased by 10 % to 1.16 ${\mu}_B$ with respect to that of the inner-layers, while the magnetic moment of the subsurface Co atom in the TiSn-term has almost same value of the innerlayers(1.03 ${\mu}_B$).