• Journal of the Korean Magnetics Society
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• v.19 no.5
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• pp.157-160
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• 2009

We have studied electronic structures and magnetic properties of one dimensional Ge chain nanoclusters using OpenMX method based on densty functional method. The calculation results show the strong antiferromagnetic interaction between Cr and Ge atoms. The magnetic interaction between Ge and Ge atoms are almost antiferromagnetic behaviors. The magnetic exchange interaction are occurred over the sevaral Ge atom layers. The magnitude of this interaction depends number of Ge atom.

• Journal of the Korean Magnetics Society
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• v.19 no.3
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• pp.81-84
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• 2009

We examine the effect of U term (U = 3 eV) describing the Coulomb interactions between electrons on the results of electronic band structure calculations carried out for bcc Fe bulk, monolayer, and chain. We investigated the properties of the three Fe structures by using the all-electron total-energy full-potential linearized augmented plane wave method. The U term was included in the exchange - correlation functionals constructed on the basis of local density approximation (LDA) and general gradient approximation (GGA). We found that in the case of bcc Fe bulk structure inclusion of the U term leads to the overestimated values of magnetic moment on Fe atom. The values of magnetic moment calculated for Fe in monolayer and chain are in accordance with calculations in which the U term was not included. In general, for each system the calculated values of magnetic moment on Fe sites were larger when the U term was incorporated in the energy functional. In Fe bulk, the value of magnetic moment $2.54{\mu}_B$ for LDA+U larger than $2.25{\mu}_B$ for LDA.

• Progress in Superconductivity
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• v.13 no.2
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• pp.85-89
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• 2011

Using the density functional theory and its combination to the dynamical mean field theory (DMFT), we have studied the electronic and magnetic structures of Fe-based superconductors, $AFe_2As_2$ (A=Ca, Sr, Ba). Our results for the electronic structure agree well with existing angle resolved photoemission spectroscopy (ARPES) data. The temperature dependent magnetization has been calculated using DMFT, and the magnetic transition temperatures are reasonably consistent with the experimentally observed trend for three compounds.

• 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.

• Proceedings of the Korean Vacuum Society Conference
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• 1999.07a
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• pp.156-156
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• 1999

자성박막에 존재하는 자기구역의 형상 및 동력학은, 자성박막의 학문적 연구와 응용기술 개발의 핵심을 제공하는 매우 중요한 분야의 하나로서, 최근 크게 관심이 고조되고 있다. 본 연구에서는 차세대 광자기 재질로 각광받고 있는 Co/Pd 다층박막에서의 자기구역 형상 및 자기구역 동력학을 연구하였다. 전자빔 진공증착 시스템을 사용하여, Co 층의 두께와 Pd층의 두께, 그리고 전체 층수가 변화하는 일련의 Co/Pd 다층박막 시료를 제작하였다. 제작된 모든 시료가 명목두께에 대하여 4%의 정밀도로 제작되었음을 확인하였고, 제작된 시료의 자기 및 광자기 성질은 자기이력곡선 등을 측정하였다. 또한 고성능 광자기 Kerr 현미경 시스템을 이용하여 자성박막에 존재하는 자기구역의 형상 및 자기구역 동력학을 관찰하였다. 이 장비는 1,000배의 배율에서 0.3$\mu\textrm{m}$의 공간분해능을 가지며 실시간 자기구역 영상을 CCD 카메라를 통해 컴퓨터에 저장함으로써, 자지구역 거동현상을 관찰할 수 있다. 자성다층박막에 존재하는 자기구역의 형상을 이론적으로 예측하기 위하여, 다층박막 구조에서의 정자기 에너지를 일반적으로 계산할 수 있는 이론을 유도하였다. 이 이론을 통해 다층박막의 자성층의 두께가 두꺼워짐에 따라, 자기구역의 형상이 단일 자기구역 형상에서 줄무늬 자기구역 형상으로 천이함을 예측할 수 있었고, 이러한 지구구역 천이현상을 Co-Pd 다층박막의 자화역전현상을 연구하였고, 새로운 자구동력학 정량분석기술을 개발하여 Co/Pd 다층박막에 적용함으로써 자화역전의 자구벽 이동속도와 핵형성 확률을 각각 정량적으로 구하였다. 이러한 관찰 및 분석기술을 통하여, Co/Pd 다층박막의 층구조에 따라 대조적인 자화역전현상이 존재함을 관찰하였다. 이러한 대조적인 자화역전현상을 결정짓는 요인을 연구하기 위해서 나노자성학이온을 이용한 자화역전현상을 결정짓는 요인을 연구하기 위해서 나노자성학이온을 이용한 자화역전모델을 개발하였으며, 이를 통하여 자성박막의 거시적 자기성질에 의해 이러한 대조적인 자화역전모델을 개발하였으며, 이를 통하여 자성박막의 거시적 자기성지에 의해 이러한 대조적인 자화역전현상이 결정될 수 있음을 설명하였다. 또한, 미시적 자기이력곡선 측정을 통하여 자성박막구조에 따른 국소적인 구조불균일성을 관찰하였고, 이러한 구조불균일성 또한 대조적인 자화역전현상을 결정하는 큰 요인임을 논의하였다.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.433-436
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• 2017

SIESTA를 이용하여 GaSe 단일층에서 금속 원자(Ga)를 전이금속 원자(W)로 치환하였을 때($W_{Ga}$)의 구조 deformation, 에너지 안정성, 전자구조와 자성을 확인하였다. 그 결과, 구조가 바뀌면서 평면에 수직한 방향으로 구조 변형이 나타났고, $W_{Ga}$에서 W의 NN는 Se이 되었다. Clean surface만큼 $W_{Ga}$도 안정된 구조임을 알 수 있었다. $W_{Ga}$에서 W에 의한 defect states가 up, down 6개씩 split되어 나타났으며, ${\Gamma}$ point에서 degenerated 경향을 보였다. 또한 W에 의한 magnetic moment는 $1{\mu}_B$인 것을 확인하였다. Defect states는 degenerated $d_{yz}$, $d_{zx}$ orbital character, degenerated $d_{xy}$, $dx^2-y^2$ orbital character, defect states는 $d_z{^2}$ orbital character을 띠는 것으로 나뉘었고, 이에 따라 에너지가 함께 높아졌다.

• Proceedings of the Korean Magnestics Society Conference
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• 2002.12a
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• pp.172-173
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• 2002

스핀전자소자 연구 분야의 가장 큰 관심은 전하와 스핀의 자유도를 동시에 고려하여 메모리 및 논리용 트랜지스터를 구현하려는데 있다. 스핀 분극 된 전자를 자성금속으로부터 상자성 및 절연체를 이용하여 또 다른 자성체 및 반도체, 초전도체에 주입하는 일 (Spin injection)에 관한 연구가 일부 진행되어 왔다. 두 개의 자성 금속 사이에 Au등의 상자성 금속을 끼워 넣는 구조로 한쪽의 자성금속을 스핀 소스로 사용하여 상자성 금속에 스핀을 주입하고 다른 쪽의 자성금속으로 주입된 스핀을 검출하는 스핀 스위치 저장소자로서의 양극 스핀 트랜지스터 (bipolar spin transistor)를 많은 연구소에서 제조 연구하였다. (중략)

• Journal of the Korean Magnetics Society
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• v.26 no.2
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• pp.39-44
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• 2016

Determination of the structural, electronic, and magnetic properties of the magnetically doped bismuth-telluride alloys are drawing lots of interest in the fields of the thermoelectric application as well as the research on magnetic interaction and topological insulator. In this study, we performed the first-principles electronic structure calculations within the density functional theory for the Gd doped bismuth-tellurides in order to study its magnetic properties and magnetic phase stability. All-electron FLAPW (full-potential linearized augmented plane-wave) method is employed and the exchange correlation potentials of electrons are treated within the generalized gradient approximation. In order to describe the localized f-electrons of Gd properly, the Hubbard +U term and the spin-orbit coupling of the valence electrons are included in the second variational way. The results show that while the Gd bulk prefers a ferromagnetic phase, the total energy differences between the ferromagnetic and the antiferromagnetic phases of the Gd doped bismuth-telluride alloys are about ~1meV/Gd, indicating that the stable magnetic phase may be changed sensitively depending on the structural change such as defects or strains.

• Journal of the Korean Magnetics Society
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• v.18 no.5
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• pp.163-167
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• 2008

The electronic structure and magnetism of superlattice systems consisted of Heusler compound $Co_2MnSi$ (CMS) and zinc-blende MnAs (MA) are investigated by means of the all-electron full potential linearized augmented plane wave method within the generalized gradient approximation. Four superlattice systems are considered, that is CMS(m)/MA(n), where m and n, being either 2 or 4, denote the number of alternatingly arrayed layers of the compounds in a superlattice along [001] direction. From the calculated total magnetic moments as well as the total density of states, it is found that neither of the four systems is half-metallic. It is also found that the Mn atoms are antiferromagnetically coupled in the systems of CMS2/MA2 and CMS2/MA4. The total and atom-resolved density of states of the four superlattices are compared with those of the bulk $Co_2MnSi$ and MnAs, and the influences of the change in the systems symmetry on the magnetism and half-metallicity are discussed.

• Journal of the Korean Magnetics Society
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• v.22 no.4
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• pp.117-120
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• 2012

Compounds such as NaN belong to an interesting class of materials in which a magnetic order may appear despite the lack of d electrons. The magnetic properties of these materials are ascribed to the partially filled p shells. Recently, on the basis of electronic structure calculations from first principles, it has been found that NaN is a ferromagnetic half-metal in rocksalt (RS) and zinc-blende (ZB) structures with half-metallic band gaps in majority electron channels. The former structure has appeared to be more stable. From the first-principles calculation, we found that the half-metallic properties of the bulk RS and ZB NaN are conserved at the RS(001) and ZB(110) surfaces. Due to the interactions between Na s and N p electrons, N atoms become positively polarized. In the RS NaN (001) the calculated values of the magnetic moments of the N atoms is about $0.73{\mu}_B$. The magnetic moment on the N atom in the top most layer of ZB(110) is slightly larger than that of the RS(001) surface, i.e., $0.75{\mu}_B$. The Na atoms in the both structure are hardly polarized.