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Thoretical Study on Electronic Structures and Pressure-Induced Composite Phase Transitions of Solid Oxygen

Thoretical Study on Electronic Structures and Pressure-Induced Composite Phase Transitions of Solid Oxygen
固氧电子结构与压力诱导复合相变的理论研究
批准号:
09640433
负责人:
SUZUKI Naoshi
金额:
$1.92万
依托单位:
依托单位国家:
日本
项目类别:
Grant-in-Aid for Scientific Research (C)
财政年份:
1997
资助国家:
日本
项目状态:
已结题
起止时间:
1997 至 1999

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中文摘要
翻译
利用全电位(FP)-LMTO法对氧分子相的能带结构进行计算,我们得到了以下重要结果: 1.在环境压力下最稳定的状态是AF状态。2.压力引起的绝缘体-金属转变是通过能带重叠发生的,从而关闭了间接能隙。减小体积,磁矩消失,顺磁金属相在 VD2MD2=11.36D13D1 处实现,对应于 116 GPa 下的 z 相。为了了解观察到的金属化在固氧单原子相中实现的可能性,我们对与 116 GPa 下 z 相相对应的体积进行了单原子相的能带计算GPa(ViiD2MieD2=11.36 AiiD13ieD1)。作为晶体结构,我们选择了 β-Po 型,因为它是其他 VI-b 元素在高 p 压力下首先实现的单原子结构。 β-Po型结构是菱面体,并且针对β-Po型结构的c/a的特殊值实现了sc、bcc和fcc结构。我们发现β-Po氧的总能量高于相同体积下获得的分子z(单斜)相的总能量。因此,从我们所有的计算结果来看,强烈表明在高于约100 GPa的高压下,分子固体氧中实现了顺磁金属态。我们还在Allen-Dynes形式主义框架下研究了β-Po Se(60 Gpa < P < 150 Gpa)和bcc Se(150 Gpa < P)的压力诱导超导性。在bcc阶段,超导转变温度T2D2随着压力的降低而显着升高,并且在bcc向β-Po转变的主要阶段T2D2达到10 K以上。 T2D2 显着增加的根源在于 ГN 线中部的声子异常。另一方面,在 β-Po 阶段,TIID2cIED2 几乎与压力无关 (~5K),并且在从 β-Po 过渡到 bcc 时 TIID2cIED2 存在较大跳跃。较少的
英文摘要
From band structure calculations using full-potential (FP)-LMTO method for molecular phases of oxygen we have obtained the following important results:1. At ambient pressure the most stable state is the AF state.2. Pressure-induced insulator-metal transition occurs by band overlapping which closes the indirect energy gap. At the transition volume VィイD2MィエD2=25.98 ÅィイD13ィエD1, the magnetic moment still remains in each molecule.3. With farther decreasing the volume the magnetic moment disappears and the paramagnetic metallic phase is realized at VィイD2MィエD2=11.36 ÅィイD13ィエD1 which corresponds to the ζ-phase at 116 GPa.In order to see a possibility that the observed metallization is realized in a monatomic phase of solid oxygen we have performed band calculations of monatomic phases for the volume corresponding to that of the ζ-phase at 116 GPa(VィイD2MィエD2=11.36 ÅィイD13ィエD1). As the crystal structure we have chosen the β-Po type because it is the monatomic structure realized first under high p … More ressures in other VI-b elements. The β-Po type structure is rhombohedral and the sc, bcc and fcc structures are realized for special values of c/a of β-Po type structure. We have found that the total energy of β-Po oxygen is higher than that of the molecular ζ(monoclinic) phase obtained for the same volume. Therefore, judging from all the results of our calculations it is strongly suggested that a paramagnetic metallic state is realized in molecular solid oxygen under high pressures higher than about 100 GPa.We investigated also pressure-induced superconductivity of β-Po Se (60 Gpa < P < 150 Gpa) and of bcc Se (150 Gpa < P) in the frame work of Allen-Dynes formalism. In the bcc phase the superconducting transition temperature TィイD2cィエD2 increases considerably with decreasing pressure, and TィイD2cィエD2 reaches more than 10 K at the transition from bcc to β-Po. The origin of this remarkable increase of TィイD2cィエD2 is mainly attributed to phonon anomaly in the middle of the ГN line. In β-Po phase, on the other hand, TィイD2cィエD2 is almost pressure independent (〜5K) and there is a large jump in TィイD2cィエD2 at the transition from β-Po to bcc. Less
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M. Otani: "Theoretical Study on Magnetic Properties of Low-Dimensional Oxygen Molecular Assemblies"Physica B. 265. 60-64 (1999)
M. Otani:《低维氧分子组装体磁性的理论研究》Physica B. 265. 60-64 (1999)
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M. Otani: "Pressure-Induced Insulator-Metal Transition of Solid Oxygen - Band Structure Calculations" J. Phys.: Condens. Matter. 10. 11603-11606 (1998)
M. Otani:“固体氧的压力诱导绝缘体-金属转变 - 能带结构计算”J. Phys.:Condens。
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27
    Theoretical study on peculiar structural transition and superconductivity of elements under high pressures
    • 批准号:
      22340106
    • 项目类别:
      Grant-in-Aid for Scientific Research (B)
    • 资助金额:
      $3.74万
    • 财政年份:
      2010
    • 负责人:
      SUZUKI Naoshi
    • 依托单位:
    Novel Theory of Effective Many-Electron Systems based on the Density Functional Theory
    First-Principles Study on Non-Collinear Magnetic States and Magneto-Strain Effects
    • 批准号:
      12640349
    • 项目类别:
      Grant-in-Aid for Scientific Research (C)
    • 资助金额:
      $1.54万
    • 财政年份:
      2000
    • 负责人:
      SUZUKI Naoshi
    • 依托单位:
    Thoretical Study on First-principles Calculation of Lattice Dynamics and Pressure-Induced Superconductivity
    • 批准号:
      06640476
    • 项目类别:
      Grant-in-Aid for Scientific Research (C)
    • 资助金额:
      $1.28万
    • 财政年份:
      1994
    • 负责人:
      SUZUKI Naoshi
    • 依托单位:
    海外基金