• Proceedings of the Korean Magnestics Society Conference
• /
• 2011.12a
• /
• pp.14-14
• /
• 2011

Limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of magnetic properties and electronic structures of Pt segregated $Pt_3Ni$ (111) surface during adsorption of oxygen molecule on it. The first principle method based on density functional theory (DFT) is carried out. Nonmagnetic Pt has induced magnetic moment due to strong hybridization between Ni 3d and Pt 5d. It is found that an oxygen molecule prefers bridge site with Pt rich subsurface environment for adsorption on the surface of Pt segregated $Pt_3Ni$ (111). It is seen that there is very small charge transfer from $O_2$ to Pt. The curve of energy versus magnetic moment of the oxygen explains the magnetic moments in transition states. We found the dissociation barrier of 1.07eV significantly higher than dissociation barrier 0.77eV on Pt (111) suggesting that the dissociation is more difficult on Pt segregated $Pt_3Ni$ (111) surface. The spin polarized densities of states are presented in order to understand electronic structures of Pt and $O_2$ during the adsorption in detail.

• Progress in Superconductivity
• /
• v.12 no.2
• /
• pp.99-103
• /
• 2011

We performed angle resolved photoelectron spectroscopy (ARPES) studies on Ru doped $BaFe_2As_2$ with various Ru contents. Ru, which is doped into a parent compound $BaFe_2As_2$ and substitute Fe, does not donate or accept electrons. However, it induces superconductivity. From ARPES data along the high symmetry cuts and Fermi surface maps, we investigate the electron correlation and carrier density at the Fermi level. We observe that the Fermi velocity increases with Ru doping, suggesting reduction in electron correlation. In addition, we address issues on local vs. itinerant pictures for the magnetism in $BaFe_2As_2$.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
• /
• 2008.06a
• /
• pp.331-332
• /
• 2008

Couplings between electric, magnetic, and structural order parameters result in the so-called multiferroic phenomena with two or more ferroic phenomena such as ferroelectricity, ferromagnetism, or ferroelasticity. The simultaneous ferroelectricity and ferromagnetism (magnetoelectricity) permits potential applications in information storage, spintronics, and magnetic or electric field sensors. The perovskite BiFeO3(BFO) is known to be antiferromagnetic below the Neel temperature of 647K and ferroelectric with a high Curie temperature of 1043K. It exhibits weak magnetism at room temperature due to the residual moment from a canted spin structure. It is likely that non-stoichiometry and second-phase formation are the factors responsible for leakage current in BFO. It has been suggested that oxygen non-stoichiometry leads to valence fluctuations of Fe ions in BFO, resulting in high conductivity. To reduce the large leakage current of BFO, one attempt is to make donor-doped BFO compounds and thin films. In this study, (Bi1-x,Ndx)(Fe1-y,Tiy)O3 thin films have been deposited on Pt(111)/TiO2/SiO2/Si substrates by pulsed laser deposition. The effect of dopants on the phase evolution and surface morphology are analyzed. Furthermore, electrical and magnetic properties are measured and their coupling characteristics are discussed.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.6
• /
• pp.1704-1710
• /
• 2010

The structure of a 2D grid-like copper(II) complex [Cu$(NCO)_2$(pyz)](pyz=pyrazine) (1) consists of 1D chains of Cu-pyz units connected by double end-on (EO) cyanato bridges. Each Cu(II) ion has a distorted octahedral coordination, completed by the four EO cyanato and two pyrazine ligands. Magnetic interactions through EO cyanato and pyrazine bridges in 1 are discussed on the basis of DFT broken-symmetry calculations at the B3LYP level. For model dicopper(II) complexes I (bridged by cyanato) and II (bridged by pyrazine), electronic structure calculations reproduce very well the experimental couplings for the S = 1/2 ferromagnetic and antiferromagnetic exchange-coupled 2D system: the calculated exchange parameters J are +1.25 $cm^{-1}$ and -3.07 $cm^{-1}$ for I and II, respectively. The $\sigma$ orbital interactions between the Cu $x^2-y^2$ magnetic orbitals and the nitrogen lone-pair orbitals of pyrazine are analyzed from the viewpoint of through-bond interaction. The energy splitting of 0.106 eV between two SOMOs indicates that the superexchange interaction should be antiferromagnetic in II. On the other hand, there are no bridging orbitals that efficiently connect the two copper(II) magnetic orbitals in I because the HOMOs of the basal-apical NCO bridge do not play a role in the formation of overlap interaction pathway. The energy separation in the pair of SOMOs of I is calculated to be very small (0.054 eV). This result is consistent with the occurrence of weakly ferromagnetic properties in I.

• Journal of the Korean Magnetics Society
• /
• v.16 no.5
• /
• pp.229-233
• /
• 2006

We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 ${\mu}_B$, and the values of the center chains are 2.82 ${\mu}_B$ which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.

• Journal of the Korean Magnetics Society
• /
• v.15 no.5
• /
• pp.261-264
• /
• 2005

The elastic constants, C', of $Th_{3}P_4$-type structure compounds, $La_{3}S_4\;and\;Ce_{3}S_4$, have been analyzed on the basis of band Jahn-Teller mechanism. The distinct difference between two compounds lies in the fact that $Ce^{3+}$ ion has a f electron which produces magnetism. It is shown that the band Jahn-Teller effect is sensitively influenced by the energy splitting of f electronic bands by a cubic crystal field in $Ce_{3}S_4$, and f electrons suppress the elastic softening effect. The energy splitting value obtained from the calculation of elastic constants is found to agree well with the experimental value obtained from the magnetic susceptibility measurement.

• Journal of the Korean Magnetics Society
• /
• v.26 no.3
• /
• pp.71-75
• /
• 2016

Monolayer $MoS_2$ is energetically most stable when it has a 1H phase, but 1H to 1T phase transition ($1H{\rightarrow}1T$) is easily realized by various ways. Even though magnetic moment is not observed during $1H{\rightarrow}1T$, $0.049{\mu}_B/MoS_2$ is obtained in local 1T phase; 75% 2H and 25% 1T phases are mixed in ($2{\times}2$) supercell. Most magnetic moment is originated from the 1T phase Mo atom in the supercell, while the magnetic moments of other atoms are negligible. As a result, magnetic/non-magnetic boundary is created in the monolayered $MoS_2$. Our result suggests that $MoS_2$ can be applied for spintronics such as a spin transistor.

• Journal of the Korean Magnetics Society
• /
• v.21 no.4
• /
• pp.127-131
• /
• 2011

In this paper, we study the electronic and magnetic properties of Cr substituted SiTe in the rock-salt structure compound using the full potential linearized augmented plane wave method within the generalized gradient approximation to the exchange correlation potential. Two stoichiometries are studied: $CrSi_3Te_4$ with 25 %, and $CrSiTe_2$ with 50 % Cr substitution. We found, from the total energy calculations, that the equilibrium lattice constant for cubic $CrSi_3Te_4$ is 11.64 a.u. and a = 7.89 a.u. and c = 11.13 a.u. for tetragonal $CrSiTe_2$. The integer value of the calculated magnetic moment per unit cell, $4{\mu}_B$ for $CrSiTe_2$ suggests that this compound is halfmetallic. The magnetic moment per unit cell for $CrSi_3Te_4$ is slightly larger than $4{\mu}_B$. The magnetic moment on Cr atoms are 3.61 and $3.62{\mu}_B$ in the $CrSi_3Te_4$ and $CrSiTe_2$, respectively. The presence of Cr atoms causes that the other atoms become slightly magnetized in both compounds. The electronic properties and the magnetism are discussed with the calculated spin-polarized density of states.