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Properties of chalcogen alloys

Research Project

Project/Area Number 11640343
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field 固体物性Ⅱ(磁性・金属・低温)
Research InstitutionKanazawa University

Principal Investigator

HIWATARI Yasuaki  Kanazawa University Faculty of Science Professor, 理学部, 教授 (20019491)

Co-Investigator(Kenkyū-buntansha) IKAWA Atsushi  Kyoto University Graduate School of Science Assistant Professor, 大学院・理学研究科, 助教授 (80243004)
HOSHINO Hideoki  Hirosaki University Faculty of Education Professor, 教育学部, 教授 (30001861)
ENDO Hirohisa  Fukui Institute of Technology Faculty of Engineering Professor, 工学部, 教授 (40025284)
HIROYUKI Ikemoto  Toyama University Faculty of Science Assistant, 理学部, 助手 (20262496)
TATUKI Oda  Kanazawa University Faculty of Science Lecturer, 理学部, 講師 (30272941)
Project Period (FY) 1999 – 2000
Project Status Completed (Fiscal Year 2000)
Budget Amount *help
¥3,300,000 (Direct Cost: ¥3,300,000)
Fiscal Year 2000: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 1999: ¥2,400,000 (Direct Cost: ¥2,400,000)
Keywordsmetal-insulator transition / liquid-liquid transition / chalcogenes / infrared absorption / tight binding molecular dynamics / polarization / 高圧セレン / FLAPW / 電子状態 / 高圧 セレン / ヒ素カルコゲナイド / 液体カルコゲン
Research Abstract

(1) First-principles electronic structure calculations have been carried for all high-pressured phases (Se-I, II, III, IV, X, VI) of Selenium with using a full-potential augmented plane wave (FLAPW) method, based on the density functional theory (LDA and GGA calculation), and the pressure-inducced phase transitions have been discussed. Through the transiton, Se-I→Se-II, the trigonal chain in Se-I is folded on a plane. Lone-pair orbitals which exist on all atoms in Se-I vanish partially in Se-II and entirely in Se-III.The electronic structure in Se-III shows a complete metalic behavior. A new structure of Se-IV have been proposed, which could reasonably explain a second-order property of the phase transition between Se-IV and V.The proposed structure is consistent with the extinciton low of the X-ray diffraction measurement and the space group of Se-IV have been determined to be P2_1/m. The transition pressure between Se-V and VI has been estimated from the total energy calculation and … More the agreement with experimental value are good.
(2) Classical molecular dynamics simulations on A2X2 (A=S, Se ; X=Cl, Br) are performed with the model based on the ab-initio molecular orbital calculations. The static and dynamic structure factors are compared with the experiments of neutron scattering. IR absorption spectrum on amorphous Se is calculated and analysed. We find the double peak structure in the stretching band is caused by the presence of an intermediate range order in the sequence of dihedral angles in Se chains.
(3) Magnetoresistance and Hall coefficients measurements have been carried out for liquid As-Te and Se-Te mixtures in order to investigate a mechanism of semiconductor to metal transition with covalent bonds. There are interesting features on plots of magnetoresistance and Hall coefficients against conductivities. While the magnetoresistance is not observed in the semiconductor region, positive magnetoresistances are observed in the semiconductor to metal transition region and the metallic region. Values of the magnetoresistance lie on a unique line irrespective of concentrations in As-Te and Se-Te mixtures. The values increase rapidly with increasing conductivity. The Hall coefficients of As-Te mixtures are nearly constant in the semiconductor region. Absolute values of the Hall coefficients bend downward around the so-called minimum metallic conductivity, and decrease to much smaller values. When the Hall coefficient data are extrapolated by linear functions, they converge on the same point. Less

Report

(3 results)
  • 2000 Annual Research Report   Final Research Report Summary
  • 1999 Annual Research Report

Research Products

(38 results)

All Other

All Publications (38 results)

  • [Publications] Y.Kawakita,M.Yao and H.Endo: "Short and long bonds in liquid tellurium"J.Non-cryst.Solids. 250-252. 447-452 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Endo,H.Hoshino,H.Ikemoto and T.Miyanaga: "Semiconductor-metal transition in liquid As-Te mixtures"J.Phys.: Condensed Matter. 12. 6077-6099 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Hoshino,I.Yamamoto,T.Miyanaga,H,Ikemoto and H.Endo: "The electronic and structural changes in the supercooled liquid and glassy As2Se3"J.Non-cryst.Solids. 250-252. 478-482 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Miyanaga,H.Hoshino,H.Ikemoto,I.Yamamoto,H.Endo: "EXAFS studies of liquid chalcogenides"Jpn.J.Appl.Phys.. 38. 560-563 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Ikemoto,H.Hoshino,T.Miyanaga,I.Yamamoto and H.Endo: "The semiconductor-metal transition of liquid tellurium-arsenic mixtures"J.Non-cryst.Solids. 250-252. 458-462 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Nakamura and A.Ikawa: "Inter-chain interaction in semi-conducting liquid and amorphous selenium"Prog.Theor.Phys.Supp.. 138. 266-267 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Nakamura and A.Ikawa: "Infrared absorption in amorphous selenium"Compt.Phys.Commun,. (印刷中).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] F.Shimizu,H.Kaburagi,T.Oda and Y.Hiwatari: ""Chain Structure of Liquid and Amorphous Selenium : Tight-BindingMolecular-Dynamics Simulation""J.Non-Cryst.Solids. 250-252. 433-436 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: ""The Electronic Structure of a High Pressure Monoclinic Selenium and the Structural Phase Transition""J.Phys.Soc.Jpn. 68. 3341-3346 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: ""Electronic Structures and Phase Transitions of Selenium under High Pressure with FLAPW method""Prog.Theor.Phys.,Suppl. 138. 249-250 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: ""Electronic Structure and Structural Stability of the Hight-Pressured Orthorhombic Phase of Selenium""J.Phys.: Condens,Matter. (印刷中).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: ""Electronic Structures and Phase Transitions of Selenium under High Pressure""Active Report 1999 Supercomputer Center MDCL ISSP University of Tokyo. 67-68 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] Y.Kawzakita, M.Yao and H.Endo: "Short and long bonds in liquid tellurium"J.Non-cryst. Solids. 250-252. 447-452 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Endo, H.Hoshino, H.Ikemoto and T.Miyanaga: "Semiconductor-metal transition in liquid As-Te mixtures"J.Phys. : Condensed Matter. 12. 6077-6099 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Hoshino, I.Yamamoto, T.Miyanaga, H.Ikemoto and H.Endo: "The electronic and structural changes in the supercooled liquid and Glassy As2Se3"J.Non-cryst.Solids. 250-252. 478-482 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Miyanaga, H.Hoshino, H.Ikemoto, I.Yamamoto, H.Endo: "EXAFS studies of liquid chalcogenides"Jpn.J.Appl.Phys.. 38. 560-563 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Ikemoto, H.Hoshino, T.Miyanaga, I.Yamamoto and H.Endo: "The semiconductor-metal transition of liquid tellurium-arsenic mixtures"J.Non-cryst.Solids. 250-252. 458-462 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Nakamura and A.Ikawa: "Inter-chain interaction in semi-conducting liquid and amorphous selenium"Prog.Theor.Phys.Supp.. Vol.138. 266-267 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Nakamura and A.Ikawa: "Infrared absorption in amorphous selenium"to be published in Compt.Phys.Commun. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] F.Shimizu, H.Kaburagi, T.Oda and Y.Hiwatari: "Chain Structure of Liquid and Amorphous Selenium : Tight-Binding Molecular-Dynamics Simulation"J.Non-Cryst.Solids. 250-252. 433-436 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi, T.Oda and Y.Hiwatari: "The Electronic Structure of a Hight Pressure Monoclinic Selenium and the Structural Phase Transition"J.Phys.Soc.Jpn.. 68. 3341-3346 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi, T.Oda and Y.Hiwatari: "Electronic Structures and Phase Transitions of Selenium under High Pressure with FLAPW method"Pros.Theor.Phys., Suppl.. 138. 249-250 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshr, T.Oda and Y.Hiwatari: "Electronic Structure and Structural Stability of the Hight-Pressured Orthorhombic Phase of Selenium"J.Phys. : Condens. Matter. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] M.Geshi, T.Oda and Y.Hiwatari: "Electronic Strucures and Phase Transitions of Selenium under High Pressure"Active Report 1999 Supercomputer Center MDCL ISSP University of Tokyo. 67-68

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Endo,H.Hoshino,H.Ikemoto and T.Miyanaga: "Semiconductor-metal transition in liquid As-Te mixtures"J.Phys.: Condensed Matter.. 12・28. 6077-6099 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: "Electronic Structures and Phase Transitions of Selenium under High Pressure with FLAPW method."Prog.Theor.Phys., Suppl.,. 138. 249-250 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: "Electronic Structure and Structural Stability of the Hight-Pressured Orthorhombic Phase of Selenium. "J.Phy.: Condens.Matter.. (印刷中).

    • Related Report
      2000 Annual Research Report
  • [Publications] K.Nakamura and A.Ikawa: "Inter-chain interaction in semi-conducting liquid and amorphous selenium"Prog.Theor.Phys.Supp.. 138. 266-267 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y.Ohmasa,M.Yao and H.Endo: "Pressure-induced phase transition in Te-Se system"Rev.High Pressure Sci.Journal. 7. 248-250 (1998)

    • Related Report
      1999 Annual Research Report
  • [Publications] I.Yamamoto,Y.Ohmasa and H.Endo: "Optical properties of selenium order pressure"J.Non-Cryst.Solids. 250-252. 419-422 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] Y.Kawakita,M.Yao and H.Endo: "Short and long bonds in liquid tellurium"J.Non-Cryst.Solids. 250-252. 447-452 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] 星野英興: "ヒ素カルコゲナイトにおけるガラス移転のダイナミックス"NSG Found.Mat.Sci.Eng.Rep.. 17. 198-206 (1998)

    • Related Report
      1999 Annual Research Report
  • [Publications] H.Hoshino,T.Miyanaga,H.Ikemoto and H.Endo: "The electronic and structural change in the super cooled liquid and glassy"J.Non-Cryst.Solids. 250-252. 478-482 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T.Miyanaga,H.Hoshino,H.Ikemoto and H.Endo: "EXAFS studies of liquid chalcogenides"Jpn.J.Appl.Phys.. 38. 560-563 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T.Miyanaga,H.Hoshino and H.Endo: "EXAFS study of silver clusters in zeolites"J.Synchrotron Radiation. 6. 442-444 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K.Nakamura and A.Ikawa: "Interchain Interaction in Semiconducting Liquid and Amorphase Se"Prog.Theor.Phys.Supplement. (印刷中).

    • Related Report
      1999 Annual Research Report
  • [Publications] M.Geshi,T.Oda and Y.Hiwatari: "The Electronic Structure of a High Pressure Monodinic Selenium and the Structural Phase Transition"J.Phys.Soc.Jpn.. 68. 3341 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T.Oda and Y.Hiwatari: "Order-N Tight-Binding Molecular Dynamics Simulation with a Fermi Operator Expansion Approach: Application to a Liquid Carbon"J.Phys.: Condens.Matter.. (印刷中).

    • Related Report
      1999 Annual Research Report

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Published: 1999-03-31   Modified: 2020-05-15  

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