Ab initio calculations of the lattice dynamics of silver halides

被引：0
|
作者：
A. B. Gordienko
N. G. Kravchenko
A. N. Sedelnikov
机构：
[1] Kemerovo State University,
来源：
Russian Physics Journal | 2010年 / 53卷
关键词：
lattice dynamics; ab initio calculations; pseudopotentials; phonon spectra;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Based on ab initio pseudopotential calculations, the results of investigations of the lattice dynamics of silver halides AgHal (Hal = Cl, Br, I) are presented. Equilibrium lattice parameters, phonon spectra, frequency densities and effective atomic-charge values are obtained for all types of crystals under study.
引用
收藏
页码：692 / 697
页数：5
相关论文
共 50 条
  • [21] Ab initio study of lattice dynamics and thermal equation of state of Ni
    Zeng, Zhao-Yi
    Hu, Cui-E
    Cai, Ling-Cang
    Jing, Fu-Qian
    PHYSICA B-CONDENSED MATTER, 2012, 407 (03) : 330 - 334
  • [22] Ab Initio Study of Lattice Dynamics of Dodecaborides ZrB12 and LuB12
    N. M. Chtchelkatchev
    M. V. Magnitskaya
    E. S. Clementyev
    P. A. Alekseev
    Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2020, 14 : S19 - S21
  • [23] Ab Initio Study of Lattice Dynamics of Dodecaborides ZrB12and LuB12
    Chtchelkatchev, N. M.
    Magnitskaya, M., V
    Clementyev, E. S.
    Alekseev, P. A.
    JOURNAL OF SURFACE INVESTIGATION, 2020, 14 (SUPPL 1): : S19 - S21
  • [24] Ab-initio lattice dynamics of molecular crystals and related properties with the CRYSTAL code.
    Civalleri, Bartolomeo
    Erba, Alessandro
    Ferrabone, Matteo
    Albanese, Elisa
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2012, 68 : S57 - S57
  • [25] Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations
    Manjon, Francisco Javier
    Sans, Juan Angel
    Rodriguez-Hernandez, Placida
    Munoz, Alfonso
    MINERALS, 2021, 11 (11)
  • [26] Ab initio determination of ion traps and the dynamics of silver in silver-doped chalcogenide glass
    Chaudhuri, I.
    Inam, F.
    Drabold, D. A.
    PHYSICAL REVIEW B, 2009, 79 (10)
  • [27] Vinyl halides adsorbed on TiO2 surface:: FTIR spectroscopy studies and ab initio calculations
    Scaranto, J
    Charmet, AP
    Stoppa, P
    Giorgianni, S
    JOURNAL OF MOLECULAR STRUCTURE, 2005, 741 (1-3) : 213 - 219
  • [28] Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculations
    Gopakumar, Abhijith M.
    Gupta, M. K.
    Mittal, R.
    Rols, S.
    Chaplot, S. L.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (19) : 12107 - 12116
  • [29] Ab initio calculations of nuclear quadrupole resonance frequencies in trichloroacetyl halides: a comparison of DFT and experimental data
    Iwase, F.
    MATERIALS RESEARCH EXPRESS, 2020, 7 (02)
  • [30] Ab initio investigation of the lattice dynamics and thermophysical properties of BCC vanadium and niobium
    Pandey, Prakash
    Pandey, Sudhir K.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2024, 36 (16)
12345