• Journal of Magnetics
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• v.20 no.3
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• pp.201-206
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• 2015

Using the Vienna ab initio simulation package (VASP) incorporating both semiempirical and nonlocal van der Waals interaction, the structural, adsorption, and magnetic properties of Ni/BN/Co systems were investigated. We proposed that the relative spin direction of Ni and Co magnets can be easily tuned, because the total energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) states is small. Despite this feature, very interestingly, both Ni and Co layers manifest half-metallic state, whereas the spacer BN layer becomes weak metal for one monolayer (ML) thickness and an insulating barrier for two ML thicknesses. The half-metallic behavior of the magnetic layers seems very robust, because it is independent of the magnetic coupling between Ni and Co. This finding indicates that the Ni/BN/Co system can be used as a potential candidate for tunneling magnetoresistance system.

• Proceedings of the Korean Magnestics Society Conference
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• 2013.12a
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• pp.32-32
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• 2013

Using the Vienna ab initio simulation package (VASP) incorporating van der Waals interaction, we have explored structural, adsorption, and magnetic properties of Ni(111)/BN/Co(111) systems. We have found that both Ni(111) and Co(111) layers shows half metallic state, while the spacer BN layer becomes weak metal for one monolayer (ML) thickness and an insulating barrier for two ML thickness. The half metallic states in both Ni(111) and Co(111) layers are robust because it is unchanged independently on the magnetic coupling of Ni(111) and Co(111). This finding suggests that the Ni(111)/BN/Co(111) systems can be utilized for perfect tunneling magnetoresistance system. Moreover, it can be applied for potential spin injecting into semiconductor in FM/semiconductor system due to the fact that the half metallic state in FM layers at the interface will be unchanged.

• Current Applied Physics
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• v.18 no.11
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• pp.1190-1195
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• 2018

By employing soft X-ray magnetic circular dichroism (XMCD), soft X-ray absorption spectroscopy (XAS), and photoemission spectroscopy (PES), we have investigated the electronic structure of the candidate zero-moment half-metallic $Mn_3Ga$. We have studied the ball-milled and annealed $Mn_3Ga$ powder samples that exhibit nearly zero magnetization. Mn 2p XAS revealed that Mn ions in $Mn_3Ga$ are nearly divalent for both of the Mn ions having the locally octahedral symmetry and those having the locally tetrahedral symmetry. The measured Mn 2p XMCD spectrum of $Mn_3Ga$ is very similar to that of ferrimagnetic $MnFe_2O_4$ having divalent Mn ions. The sum-rule analysis of the Mn 2p XMCD spectrum shows that both the spin and orbital magnetic moments of Mn ions in $Mn_3Ga$ are negligibly small, in agreement with the nearly compensated-ferrimagnetic ground state of $Mn_3Ga$. The valence-band PES spectrum of $Mn_3Ga$ agrees well with the calculated density of states, supporting the half-metallic electronic structure of $Mn_3Ga$.

• Korean Journal of Materials Research
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• v.30 no.12
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• pp.666-671
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• 2020

The electronic structure and magnetic properties of chalcopyrite (CH) AlGaAs2 with dopant Mn at 3.125 and 6.25 % concentrations are investigated using first-principles calculations. The CH AlGaAs2 alloy is a p-type semiconductor with a small band-gap. The AlGaAs2:Mn shows that the ferromagnetic (FM) state is the most energetically favorable one. The Mn-doped AlGaAs2 exhibits FM and strong half-metallic ground states.The spin polarized Al(Ga,Mn)As2 state (Al-rich system) is more stable than the (Al,Mn)GaAs2 state (Ga-rich system), which has a magnetic moment of 3.82mB/Mn. The interaction between Mn-3d and As-4p states at the Fermi level dominates the other states.The states at the Fermi level are mainlyAs-4p electrons, which mediate strong interaction between the Mn-3d and As-4p states. It is noticeable that the FM ordering of dopant Mn with high magnetic moment originates from the As(4p)-Mn(3d)-As(4p) hybridization, which is attributed to the partially unfilled As-4pbands. The high FM moment of Mn is due to the double-exchange mechanism mediated by valence-band holes.

• Proceedings of the Korean Vacuum Society Conference
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• 1994.02a
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• pp.50-50
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• 1994

Half-metallic Heusler alloys (NiMnSb, ppdMnSb, pptMnSb) have attracted much attention due to their unique electronic and magnetic structures. Sppin-ppolarized band structure calculation ppredicts metallic behavior for the majority sppin states and semiconductor behavior for the minority sppin states. We have studied the electronic structures of these half-metallic Heusler alloys by core-level pphotoemission sppectroscoppy of Mn 2pp and 3s XppS sppectra. We found large intensities of Mn 2pp satellites and 3s exchange spplitting comppared with other metal Mn-alloys. These satellite structure can be understood by applying Anderson imppurity model. This fact supports the calculated sppin pprojected ppartial density of states which suggests that the valence electrons be highly sppin ppolarized near Fermi level and that the electrons involved with charge-transfer be mainly minority sppin ones which have semiconducting band structure. The trend of charge transfer energies Δ from ligands (Sb 5pp) to Mn 3d, obtained from our model fitting, is consistent with that calculated from sppin pprojected ppartial density of state. Also the trend of d-d electron correlation energies U calculated from Mn Auger line L3 VV by Mg $K\alpha$ source is comppatible with that resulted from our model fitting. We fitted the Mn 3s curve in the same way as for insulating Mn comppounds by using the same pparameters calculated from Mn 2pp curve fitting exceppt for the Coulomb interaction energy Q between core hole and d-electrons. The 3s sppectra were analyzed by combing the charge transfer model and a simpple model taking into account the configuration mixing effect due to the intra-shell correlation. We found that the exchange interaction between 3s hole and 3d electrons is mainly respponsible for the satellite of Mn 3s sppectra. This is consistent with the neutron scattering data, which suggests local 3d magnetic moment. We find that the XppS analysis results of Mn 2pp and 3s satellite structures of half-metallic Heusler alloys are very similar to those of insulating transition metal comppounds.

• Journal of the Semiconductor & Display Technology
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• v.19 no.3
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• pp.49-54
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• 2020

We studied the electronic and magnetic properties for the Mn-doped chalcopyrite (CH) AlAs, GaAs, and AlGaAs₂ semiconductor by using the first-principles calculations. The chalcopyrite AlGaP₂, AlGaAsP, and AlGaAs₂ compounds have a semiconductor characters with a small band-gap. The interaction between Mn-3d and As-4p states at the Fermi level dominate rather than the other states. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the Mn(3d)-As(4p) strong coupling, which is attributed by the partially filled As-4p bands. The holes are mediated with keeping their 3d-electrons, therefore the ferromagnetic state is stabilized by this double-exchange mechanism. We noted that the ferromagnetic state with high magnetic moment is originated from the hybridized As(4p)-Mn(3d)-As(4p) interaction mediated by the holes-carrier.

• Journal of Magnetics
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• v.13 no.4
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• pp.115-119
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• 2008

The authors predicted that $Co_2HfSi$, a $Co_2$-based full Heusler alloy, is being a half-metallic ferromagnet by first-principles calculations using the all electron full-potential linearized augmented plane wave method which adopts the generalized gradient approximation. The integer value of the calculated total magnetic moment of 2.00 ${\mu}_B$ per formula unit and a spin gap of 0.69 eV in spin down state confirmed the half-metallicity of bulk $Co_2HfSi$. For the $Co_2HfSi$(001) surface, we considered two possible surface terminations, namely, Co terminated and HfSi terminated surfaces. It was found that half-metallicity was retained at the HfSi-terminated surface but not at the Co-terminated surface. The magnetic moment of surface Co atoms in the Co-terminated surface was slightly lower than that of Co atoms in deep inner-layers, whereas the magnetic moments of Hf and Si atoms at the HfSi-terminated surface were almost same as those in deep inner-layers.

• Journal of Magnetics
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• v.12 no.2
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• pp.64-67
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• 2007

Electronic structures of ordered double perovskites $Ba_2MReO_6$ (M=Mn, Fe, Co, and Ni) are investigated by using the linearized muffin-tin orbitals band method in the local spin-density approximation (LSDA) and the LSDA+U method. The half-metallic ferrimagnetic ground states are obtained for M=Fe and Ni in the LSDA+U, whereas the insulating ground state is obtained for M=Mn in the LSDA+U incorporating the spinorbit interaction. For M= Co, the antiferromagnetic ground state is stabilized in the LSDA+U by invoking the structural distortion.

• Journal of the Korean Ceramic Society
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• v.43 no.11 s.294
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• pp.734-737
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• 2006

A series of manganite-based superlattices composed of half-metallic $La_{2/3}Sr_{1/3}MnO_3/LaMnO_3$ and insulating LaMnO$_3$ stacking layers were fabricated by employing pulsed laser deposition method. The dc resistivity increased drastically by simply reducing the stacking periodicity. The resistivity enhancement was accompanied by a gradual decrease in the temperature (T$_c$) of the Metal-to-Insulator Transition (MIT). This observation was interpreted as a small decrease in the effective metallic fraction near the percolation threshold. For the stacking periodicity less than a certain critical value, there appeared another transition to an insulating state at temperatures far below T$_c$. This low-temperature transition seems to be closely related to the AF-type (C-type) orbital ordering in newly formed insulating domains.

• Journal of the Semiconductor & Display Technology
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• v.20 no.1
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• pp.12-17
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• 2021

The electronic and magnetic properties for Mn-adsorbed on the chalcopyrite (CH) AlGaP2 semiconductor are investigated by using first-principles FPLMTO method. The clean CH-AlGaP2 without adsorbed Mn is a p-type semiconductor with a direct band-gap. The Mn-adsorbed CH-AlGaP2 exhibits the ferromagnetic state. It is more energetically stable than the other magnetic ones. The interstitial site on P-terminated surface is more energetically favorable one than the Al/Ga-terminated surface, or the other adsorbing sites. In the case of Mn-adsorbed Al/Ga-terminated surface, it is induced a strong coupling between Mn-3d and neighboring P-3p electrons. The holes of partially unoccupied minority Mn-3d state and majority (or minority) Al-3p or P-3p state are induced. Thus a high magnetic moment of Mn is sustained by holes-mediated double-exchange coupling. It is noticeable that the semiconducting and half-metallic characteristics of CH-AlGaP2:Mn thin film is disappeared.