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利用第一原理计算铝声子的光谱(英文) 被引量：1

Phonon Spectra of Aluminum Using First-principles Calculations
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摘要 利用线性响应方法结合新的相对论解析Hartwigsen-Goedecker-Hutter赝势和Troullier-Martins赝势,计算了铝的声子光谱和声子态密度.研究表明,理论计算结果和有效的实验值吻合较好.由两种不同赝势的计算结果表明,在高频区内应该考虑相对论效应. The phonon spectra and phonon density of states of Aluminum are calculated from firstprinciples using the linear response method in conjunction with the new relativistic analytic pseudopotential of Hartwigsen-Goedecker-Hutter scheme and pseudopotential of Troullier-Martins scheme. It is found that the calculated results are in good agreement with the available experimental data. Comparison of results of two pseudopotential types is shown that the relativistic effect must be taken into account in high frequencies zone.
作者 刘子江 程新路 杨向东 吴海英 葛素红
机构地区 四川大学原子与分子物理研究所
出处 《四川大学学报（自然科学版）》 CAS CSCD 北大核心 2005年第4期779-783,共5页 Journal of Sichuan University(Natural Science Edition)
基金 国家自然科学基金(10274055)
关键词 声子光谱 声子态密度 线性响应 phonon spectra phonon density of state Linear response
分类号 O482.1 [理学—固体物理]
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同被引文献27

  • 1伍冬兰,罗文浪,阮文,谢安东,程新路,刘明华.FiFCl基态分子的结构及其性质的研究[J].四川大学学报（自然科学版）,2006,43(6):1295-1299. 被引量：5
  • 2张金生,陈卓,李明.HCO自由基与NO反应的量子化学研究(英文)[J].四川大学学报（自然科学版）,2006,43(6):1341-1346. 被引量：2
  • 3Brazhkin V V, Lyapin A G, Hemley R J. Harder than diamond: dreams and reality [J]. Philos Mag A, 2002, 82: 231.
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  • 6Chung H Y, Weinberger M B, Levine J B, et al. Synthesis of ultra-incompressible superhard rhenium diboride at ambient pressure [J]. Science, 2007, 316: 436.
  • 7Mcmillan P F. New materials from high-pressure experiments [J]. Nat Mater, 2002, 1: 19.
  • 8He D. Boron suboxide: as hard as cubic boron nitride [J]. Appl Phys Lett, 2002, 81. 643.
  • 9Solozhenko V L, Andrault D, Fiquet G, et al. Synthesis of superhard cubic BC2N [J]. Appl Phys Lett, 2001, 78: 1385.
  • 10Gregovyanz E, Sanoup C, Somayazulu M, et al. Synthesis and characterization of a binary noble metal nitride [J]. Nat Mater, 2004, 3: 294.

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四川大学学报（自然科学版）
2005年 第4期

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