The Microscopic Mechanism of the Metal-Semiconductor Transition in Liquid Alkali-Te Mixtures : Ab initio Molecular-Dynamics Simulations

スポンサーリンク

概要

• 論文の詳細を見る

• To investigate the microscopic mechanism of the metal-semiconductor transition, the interplay between the structural and electronic properties of liquid Rb_xTe_<1-x> and K_xTe_<1-x> mixtures (x=0.0, 0.2 and 0.5) are studied by ab initio molecular-dynamics simulations. It is shown that the transition from metallic to semiconducting states by adding Rb atoms is related to the structural change in the Te chain and that almost complete charge transfer from Rb(K) to Te occurs in the mixtures. For x=0.2, the Te chains are relatively stabilized, since the interchain interactions are suppressed by Rb^+(K^+) ions, and the system becomes semiconducting. For x=0.5, more than half of Te atoms form Te_2^<2-> dimers, which are the so-called Zintl ions. The correlation between the spatial distribution of the transferred charge in the Te chains and the positions of Rb^+(K^+) ions is investigated.

• 理論物理学刊行会の論文
• 2000-04-28

著者

• Kozo Hoshino

  Graduate School Of Integrated Arts And Sciences Hiroshima University

• Hoshino Kozo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Shimojo Fuyuki

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Shimojo F

  Hiroshima Univ. Higashi‐hiroshima Jpn

• Shimojo Fuyuki

  Graduate School Of Science And Technology Kumamoto University

• Hoshino Kozo

  Faculty Of Engineering Niigata University

• Hoshino K

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• ZEMPO Y.

  Sumitomo Chemical

• Zempo Yasunari

  Sumitomo Chemical

• Kawashima H

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• Shimojo Fuyuki

  Faculty Of Entegrated Arts And Sciences Hiroshima University

• 下條 冬樹

  Kumamoto Univ. Kumamoto

関連論文

• 21aHT-6 ナノ構造化グラファイトに結合した水素の第一原理分子動力学シミュレーション(21aHT 格子欠陥・ナノ構造(炭素系物質),領域10(誘電体,格子欠陥,X線・粒子線,フォノン))
• Concentration Dependence of the Structure of Liquid Li-Na Alloys
• Molecular Dynamics Study of the Structure of Expanded Liquid Caesium
• An Accurate Method of Deriving Effective Pair Potential from Structural Data of Liquid Alkali Metals
• Dynamical Structure of Expanded Liquid Alkali Metals
• Dynamical Correlation Functions and Memory Functions of Liquid Sodium. II. A Mode-Coupling Analysis
• Dynamical Correlation Functions and Memory Functions of Liquid Sodium : a Molecular Dynamics Simulation
• 24aWY-4 第一原理分子動力学法によるナノ構造化グラファイト中の炭化水素の動的性質(24aWY 格子欠陥・ナノ構造(炭素系物質),領域10(誘電体格子欠陥,X線・粒子線フォノン))
• 25pXA-12 液体Seにおける圧力誘起構造変化の第一原理分子動力学シュミレーション(25pXA 液体,領域6(金属,超低温超伝導・密度波))
• Impurity Behavior during the H-Mode in JFT-2M
• Ion Bernstein Wave Experiment on JFT-2M Tokamak
• Enhancement of Wall Fueling and Improvement in nτ of a Beam-Heated H-Mode Discharge by Electron Cyclotron Wave in the JFT-2M Tokamak
• Measurement of Peripheral Electron Temperature by Electron Cyclotron Emission during the H-Mode Transition in JFT-2M Tokamak
• 25pXA-1 密度汎関数法に基づく構造不規則系の大規模分子動力学計算(25pXA 領域6,領域9,領域10,領域11,領域12合同企画講演,領域6(金属,超低温超伝導・密度波))
• 25pXA-1 密度汎関数法に基づく構造不規則系の大規模分子動力学計算(25pXA 領域6,領域9,領域10,領域11,領域12合同企画講演,領域11(統計力学,物性基礎論,応用数学,力学,流体物理))
• 26aXA-4 低密度流休硫黄の構造 : 第一原理分子動力学法(26aXA 液体,領域6(金属,超低温超伝導・密度波))
• 24pYP-2 実空間密度汎関数法/分子動力学法ハイブリッド並列シミュレーションによるシリコン表面酸化
• Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers : Sintering and Consolidation, Fracture, and Oxidation
• 25aY-5 二酸化チタン・ナノ微粒子の結合過程シミュレーション : 表面電荷層の効果
• Effects of Inner-Core 2p States on Melting Curve and Structure of Dense Sodium at High Pressures(Condensed matter: structure and mechanical and thermal properties)
• Effects of Long-Range Interactions on the Structure of Supercritical Fluid Mercury : Large-Scale Molecular-Dynamics Simulations(Condensed matter: structure and mechanical and thermal properties)
• A Desorption Mechanism of Hydrogen Atoms Adsorbed on A Graphite Layer : Ab initio Molecular-Dynamics Simulations(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
• Pressure-Induced Structural Change of Liquid Carbon Studied by Ab Initio Molecular-Dynamics Simulations(Condensed Matter: Structure, Mechanical and Thermal Properties)
• Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures : Ab Initio Molecular-Dynamics Simulations(Condensed Matter : Structure, Mechanical and Thermal Properties)
• Structural and Electronic Properties of Liquid Ge-Sn Alloys : Ab Initio Molecular-Dynamics Simulations(Condensed Matter : Structure, Mechanical and Thermal Properties)
• Anomalous Cation-Cation Interactions in Molten CuI : Ab initio Molecular-Dynamics Simulations(Condensed Matter : Structure, Mechanical and Thermal Properties)
• The Semiconductor-Metal Transition in the Liquid In_2Te_3 Studied by ab initio Molecular-Dynamics Simulations (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
• Ab initio Molecular-Dynamics Simulations of Anomalous Structural Change in Liquid Tellurium under Pressure
• Ab initio Molecular-Dynamics Simulations of Anomalous Structural Change in Liquid Tellurium under Pressure
• Bonding Properties of Liquid Tellurium under Pressure : A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials (Condensed Matter: Structure, Mechanical and Thermal Properties)
• Bonding Properties of Liquid Tellurium under Pressure : A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials
• Dynamic Properties of Disordered Phases of Carbon Studied by an Empirical Potential : Stringent Tests toward Hybrid Approach with the Density-Functional Theory
• temperature Dependence of the Microscopic Structure of Liquid In_2Te_3 : Ab Initio Molecular-Dynamics Simulations
• Temperature Dependence of the Microscopic Structure of Liquid In_2Te_3 : Ab Initio Molecular-Dynamics Simulations
• Mode-Coupling Analyses of Atomic Dynamics for Liquid Ge, Sn and Na
• The Microscopic Mechanism of the Metal-Semiconductor Transition in Liquid Alkali-Te Mixtures : Ab initio Molecular-Dynamics Simulations
• Stable Positions and Probable Migration Paths of a Proton in Y-Doped SrCeO_3:an ab initio Molecular-Dynamics Simulation
• Stable Positions of a Proton in Sc-Doped SrTiO_3 Determined by the First-Principles Pseudopotential Calculation
• Molecular Dynamics Studies of Molten AgI. I. Structure and Dynamical Properties
• Band Gap of Disordered Binary Alloys with Off-Diagonal Disorder : Repulsive Effect between Bands
• Alternative Interpretation of Impulse Response of Phonon-Polaritons
• Excitation of Phonon-Polaritons with Asymmetric Transient Grating
• Electron Cyclotron Heating and Pre-Ionization in the JFT-2 Tokamak
• Structure of Expanded Liquid Caesium in the Modified Hypernetted-Chain Approximation
• Temperature Dependence of the Dynamical Structure of Expanded Liquid Rubidium
• The Polyanions in Liquid Alkali-Lead Alloys : Ab initio Molecular-Dynamics Simulations
• Phase Separation in Liquid Li-Na Alloys by an ab initio Molecular-Dynamics Simulation
• Ground State Geometries and Electronic States of Li-Na Clusters by an ab initio Pseudopotential Calculation
• Screening in Metal Clusters
• Electron Density Distribution in Liquid Sodium
• Hollow Density Profile on Electron Cyclotron Resonance Heating JFT-2M Plasma
• Study of Runaway Electron Transport in Edge Stochastic Magnetic Field in the JFT-2M Tokamak
• Measurement of Anisotropic Soft X-Ray Emission during Radio-Frequency Current Drive in the JFT-2M Tokamak
• Edge Pedestal During the H-Mode of a Tokamak Plasma Measured by the Electron Cyclotron Emission
• Radial Distribution of the Plasma Current Driven by Lower-Hybrid Waves in the JFT-2M Tokamak
• Diamagnetic Measurement of JFT-2 Plasma Heated by Neutral Beam Injection
• Thermal Load Test of a TiC Coated Mo Limiter during Steady State and Major Current Disruption Phases in the JFT-2 Tokamak with Neutral Beam Injection
• Thomson Scattering Apparatus for Simultaneous Six-Position Measurements in the JFT-2 Tokamak
• 25pXA-2 超高圧下におけるナトリウムの融解曲線(25pXA 液体,領域6(金属,超低温超伝導・密度波))
• Effects of Semicore Electrons on the Structure of Liquid Rubidium : an ab initio Molecular-Dynamics Simulation
• 25aYL-9 電荷可変型原子間ポテンシャルを用いた酸化チタン・ナノ微粒子の焼結化シミュレーション
• Molecular Dynamics Studies of Yttria Stabilized Zirconia. : I. Structure and Oxygen Diffusion
• Design of New Material with High Ionic Conductivity
• Ab Initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI(Condensed matter: structure and mechanical and thermal properties)
• Dynamic Properties of Disordered Phases of Carbon Studied by an Empirical Potential : Stringent Tests toward Hybrid Approach with the Density-Functional Theory
• 25pXA-3 第一原理分子動力学法による液体MgSiO_3の構造と電子状態の圧力依存性II(25pXA 液体,領域6(金属,超低温超伝導・密度波))
• 25aXA-1 第一原理分子動力学法による溶融ZnCl_2混合系の動的性質の圧力・温度依存性(25aXA 液体・アモルファス,領域6(金属,超低温超伝導・密度波))
• Magnetoresistance of n-InSb in Weakly Localized Regime
• Effect of Spin-Orbit Interaction on Magnetoresistance in the Weakly Localized Regime of Three-Dimensional Disordered Systems
• Dynamical Structure of the Liquid Ge by the Viscoelastic Theory
• The Photo-Induced Structural Change in a Se Chain and a Se_8 Ring:an ab initio Molecular-Dynamics Simulation
• Theory of Segregation at the Surface of Alloys -Effect of the Surface Phonon Softening-
• 第一原理的手法を用いた液体の理論研究と中性子実験 (特集 中性子実験に期待するもの「理論と様々な実験手段の立場から」)
• 計算機シミュレーションで見るペロブスカイト型酸化物中のプロトン伝導メカニズム (特集 プロトン伝導体セラミックス)
• Thermodynamic and Structural Properties of Charged-Hard-Sphere Mixtures : Application to the Liquid CsAu Alloy
• Electronic States of Disordered Binary Alloys with Strong Off-Diagonal Disorder
• First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTio_3
• On the Excess Entropy of Liquid Alkali Metals
• Phase Transition in Superionic Conductor Ag_2Se:A Molecular Dynamics Study
• Fcc-bcc Phase Transition of Te Sublattice in Superionic Conductor Ag_2Te: A Molecular Dynamics Study
• Boundary Condition Effect in MD Simulation : A Case of the α→β Phase Transition in Superionic Conductor Ag_2Se
• Relativistic Vanderbilt Pseudopotentials
• 27pTJ-4 第一原理分子動力学法によるナノ構造化グラファイト中の炭化水素の動的性質II(27pTJ 格子欠陥・ナノ構造(炭素・水素),領域10(誘電体,格子欠陥,X線・粒子線,フォノン))
• Diffusion of Mobile Ions and Bond Fluctuations in Superionic Conductor CuI from ab initio Molecular-Dynamics Simulations
• 26aEH-5 第一原理分子動力学法による液体GeO_2と液体SrGeO_3における原子拡散機構の圧力依存性(26aEH 液体金属,領域6(金属,超低温,超伝導・密度波))
• 26aEH-4 第一原理分子動力学法による液体Ge-Te混合系の動的性質の組成依存性(26aEH 液体金属,領域6(金属,超低温,超伝導・密度波))
• 26aEH-3 第一原理分子動力学法による液体As-S混合系の圧力誘起構造変化(26aEH 液体金属,領域6(金属,超低温,超伝導・密度波))
• 25aEG-6 第一原理分子動力学法による液体の横波の研究(25aEG 液体金属,領域6(金属,超低温,超伝導・密度波))
• Diffusion Mechanism of Ag ions in Superionic Conductor Ag_2Se from Ab Initio Molecular-Dynamics Simulations(Condensed Matter : Structure, Mechanical and Thermal Properties)
• Ab initio Molecular-Dynamics Study of Intermolecular Correlations in Liquid Se_Cl_
• Diffusion of Mobile Ions and Bond Fluctuations in Superionic Conductor CuI from ab initio Molecular-Dynamics Simulations
• 21aGQ-6 第一原理計算によるアルカリ金属水素化物・アンモニア系からの水素放出と電子状態(21aGQ 格子欠陥・ナノ構造(エネルギー材料・金属),領域10(誘電体,格子欠陥,X線・粒子線,フォノン))
• 23pGD-2 第一原理分子動力学法による高圧下における液体SiO_2中の原子拡散機構(23pGD 液体金属,領域6(金属,超低温,超伝導・密度波))
• 23pGD-1 第一原理分子動力学法による液体Ge-Te混合系の動的性質の圧力・組成依存性(23pGD 液体金属,領域6(金属,超低温,超伝導・密度波))
• 22pPSB-19 ステルスダイシングによる亀裂破壊機構の分子動力学シミュレーション(22pPSB 領域11ポスターセッション,領域11(統計力学,物性基礎論,応用数学,力学,流体物理))
• Dissociation mechanism of ethylene molecules with a Ni cluster: ab initio molecular-dynamics study
• Pressure dependence of the diffusivity of liquid ZnCl2 at high temperature by ab initio molecular-dynamics study
• Dynamic Structure of a Molecular Liquid S
• Dynamic Structure of a Molecular Liquid S₀.₅Cl₀.₅ : Ab initio Molecular-Dynamics Simulations
• Pressure-Induced Structural Change of Liquid Carbon Studied by Ab Initio Molecular-Dynamics Simulations(Condensed Matter: Structure, Mechanical and Thermal Properties)

もっと見る 閉じる

スポンサーリンク