The Vibrational Properties of Katoite Ca3Al2[(OH)4]3: A Periodic Ab-initio Study

被引:0
|
作者
Dovesi, Roberto [1 ]
Orlando, Roberto [2 ]
Pascale, Fabien [3 ]
Torres, Javier [1 ]
机构
[1] Univ Turin, Dipartimento Chim IFM, Turin, Italy
[2] Univ Piemonte Orientale, Dipartimento Sci & Tecnol Avanzate, Vercelli, Italy
[3] Univ Paris 06, Lab Petr Modelisat Mat & Proc, Paris, France
关键词
ab-initio calculations; hydrogernet; vibration;
D O I
10.1107/S0108767305092901
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
P.03.06.2
引用
收藏
页码:C167 / C167
页数:1
相关论文
共 50 条
  • [41] Ab-initio Study of Strain Engineering Optical Properties of RbPbI3
    Kumavat, Sandip
    Singh, Deobrat
    Sonvane, Yogesh
    Gupta, Sanjeev K.
    DAE SOLID STATE PHYSICS SYMPOSIUM 2018, 2019, 2115
  • [42] Electronic and optical properties of grossular garnet (Ca3Al2Si3O12): An ab initio study
    Cano, Nilo F.
    Ayta, Walter E. F.
    Watanabe, Shigueo
    OPTICAL MATERIALS, 2010, 32 (05) : 566 - 569
  • [43] Ab-initio studies of the electronic and optical properties of Al2O3:Ti3+ laser crystals
    Brik, M. G.
    PHYSICA B-CONDENSED MATTER, 2018, 532 : 178 - 183
  • [44] Mechanical, thermal, electronic and optical properties of Cu3NbS4: an ab-initio study
    Taghizade, Narges
    Firouzian, Amir Hossein
    Nouri, Azita
    Faghihnasiri, Mahdi
    MATERIALS RESEARCH EXPRESS, 2019, 6 (09)
  • [45] Effective mass and optical properties of orthorhombic Al1-xInxFeO3 perovskite: An ab-initio study
    Priyanga, G. Sudha
    Thomas, Tiju
    COMPUTATIONAL MATERIALS SCIENCE, 2019, 159 : 222 - 227
  • [46] AB-INITIO CALCULATED ENERGIES AND VIBRATIONAL FREQUENCIES OF 3-AZIDOPROPENE (ALLYLAZIDE)
    GATIAL, A
    BISKUPIC, S
    KLAEBOE, P
    NIELSEN, CJ
    ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1995, 191 : 145 - 157
  • [47] AB-INITIO PERIODIC HARTREE-FOCK STUDY OF THE WATER-ADSORPTION ON THE (0001) SURFACE OF ALPHA-AL2O3
    APRA, E
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 207 : 175 - PHYS
  • [48] Ab-initio calculation of yttrium substitutional impurities in α-Al2O3
    Ching, WY
    Xu, YN
    Ruhle, M
    JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1997, 80 (12) : 3199 - 3204
  • [49] NEUTRON AND X-RAY DIFFRACTION STUDY OF CA3AL2(O4D4)3 A GARNETOID
    FOREMAN, DW
    JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (07): : 3037 - +
  • [50] AB-INITIO INVESTIGATION OF THE STRUCTURE, VIBRATIONAL FREQUENCIES, AND INTENSITIES OF HNNH, HNNF AND FNNF (N=3, 4)
    FU, YJ
    TYRRELL, J
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (07): : 1909 - 1912