Isotopic dependence of the heat capacity of c-C, Si, and Ge: an ab initio calculation

被引：33
|
作者：
Sanati, M
Estreicher, SK
Cardona, M
机构：
[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
[2] Texas Tech Univ, Dept Phys, Lubbock, TX 79409 USA
来源：
SOLID STATE COMMUNICATIONS | 2004年 / 131卷 / 3-4期
关键词：
diamond; germanium; silicon; heat capacity; stable isotopes;
D O I：
10.1016/j.ssc.2004.04.043
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The vibrational spectra of crystalline diamond, silicon, and germanium are calculated with a first-principles local density functional scheme using 64 as well as 128 atoms supercells. The (harmonic) dynamical matrices are obtained from linear response theory. The phonon density of states, calculated for various isotopic masses M, are used to evaluate the vibrational heat capacities C-v and their dependence on M at low temperatures. Simple rules obeyed by the isotope effect of C-v are discussed. The results are compared with recent experimental data for Ge. It is hoped that this work will encourage and help to interpret analogous measurements in diamond and silicon with different isotopic compositions. (C) 2004 Elsevier Ltd. All rights reserved.
引用
收藏
页码：229 / 233
页数：5
相关论文
共 50 条
  • [41] Metastable C-centered orthorhombic Si8 and Ge8
    Zhai, Jinhui
    Yu, Dongli
    Luo, Kun
    Wang, Qianqian
    Zhao, Zhisheng
    He, Julong
    Tian, Yongjun
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (40)
  • [42] Chemical Vapor Deposition Growth of Graphene on 200 mm Ge(110)/Si Wafers and Ab Initio Analysis of Differences in Growth Mechanisms on Ge(110) and Ge(001)
    Akhtar, Fatima
    Dabrowski, Jaroslaw
    Lukose, Rasuole
    Wenger, Christian
    Lukosius, Mindaugas
    ACS APPLIED MATERIALS & INTERFACES, 2023, 15 (30) : 36966 - 36974
  • [43] Synthesis of Multinuclear Rh(I) Complexes Bearing Triazolylidenes and Their Application in C-C and C-Si Bond Forming Reactions
    Rendon-Nava, David
    Vasquez-Perez, Jose M.
    Sandoval-Chavez, Cesar, I
    Alvarez-Hernandez, Alejandro
    Mendoza-Espinosa, Daniel
    ORGANOMETALLICS, 2020, 39 (22) : 3961 - 3971
  • [44] Ab initio calculation of optical absorption and reflectivity of Si(001)/SiO2 superlattices with varying interfaces
    Seino, K.
    Wagner, J. -M.
    Bechstedt, F.
    APPLIED SURFACE SCIENCE, 2008, 255 (03) : 787 - 789
  • [45] Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and Silicon (SN2@Si)
    Bento, AP
    Solà, M
    Bickelhaupt, FM
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (14) : 1497 - 1504
  • [46] Ultra-smooth epitaxial Ge grown on Si(001) utilizing a thin C-doped Ge buffer layer
    Mantey, J.
    Hsu, W.
    James, J.
    Onyegam, E. U.
    Guchhait, S.
    Banerjee, S. K.
    APPLIED PHYSICS LETTERS, 2013, 102 (19)
  • [47] Secondary ion yields of C, Si, and Ge in InP, and Cs surface density and concentration, in SIMS
    Matsunaga, T
    Yoshikawa, S
    Tsukamoto, K
    SURFACE SCIENCE, 2002, 515 (2-3) : 390 - 402
  • [48] Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S:: Ethers/alcohols and sulfides/thiols
    Vansteenkiste, P.
    Verstraelen, T.
    Van Speybroeck, V.
    Waroquier, M.
    CHEMICAL PHYSICS, 2006, 328 (1-3) : 251 - 258
  • [49] Room-Temperature-Observable Interconversion Between Si(IV) and Si(II) via Reversible Intramolecular Insertion Into an Aromatic C-C Bond
    Eisner, Teresa
    Kostenko, Arseni
    Hanusch, Franziska
    Inoue, Shigeyoshi
    CHEMISTRY-A EUROPEAN JOURNAL, 2022, 28 (69)
  • [50] Ab initio calculation of the structure, the electronic states and the phonon dispersion of the Si(111)-(2x1) surface
    Zitzlsperger, M
    Honke, R
    Pavone, P
    Schroder, U
    SURFACE SCIENCE, 1997, 377 (1-3) : 108 - 111
12345