The B3LYP hybrid density functional study on solids

被引：0
|
作者：
Chen Z.-Y. [1 ]
Yang J.-L. [1 ]
机构：
[1] Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei
来源：
Frontiers of Physics in China | 2006年 / 1卷 / 3期
关键词：
B3LYP; Solid; Surface;
D O I：
10.1007/s11467-006-0026-8
中图分类号：
学科分类号：
摘要：
The B3LYP hybrid density functional method, which is very successful in the study of thermochemistry of atoms and molecules, has been applied to some periodic systems recently. The applications to solids and surfaces show that the B3LYP hybrid functional reproduces the experimental energy gaps and magnetic moments for a variety of materials. © Higher Education Press and Springer-Verlag 2006.
引用
收藏
页码：339 / 343
页数：4
相关论文
共 50 条
  • [41] Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions
    Demichelis, Raffaella
    Noel, Yves
    Ugliengo, Piero
    Zicovich-Wilson, Claudio M.
    Dovesi, Roberto
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (27): : 13107 - 13134
  • [42] B3LYP calculations on bishomoaromaticity in substituted semibullvalenes
    Hrovat, DA
    Williams, RV
    Goren, AC
    Borden, WT
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (13) : 1565 - 1573
  • [43] The group III-V's semiconductor energy gaps predicted using the B3LYP hybrid functional
    Tomic, S.
    Montanari, B.
    Harrison, N. M.
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2008, 40 (06): : 2125 - 2127
  • [44] Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation
    Mariana Toretti Caldeira
    Rogério Custodio
    Journal of Molecular Modeling, 2019, 25
  • [45] Neural Network Approach for a New B3LYP Functional with an Enlarged Training Set
    Zhang Jia-Hu
    Wang Xiu-Jun
    ACTA PHYSICO-CHIMICA SINICA, 2010, 26 (01) : 188 - 192
  • [46] Enthalpies of formation from B3LYP calculations
    Winget, P
    Clark, T
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (05) : 725 - 733
  • [47] Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation
    Caldeira, Mariana Toretti
    Custodio, Rogerio
    JOURNAL OF MOLECULAR MODELING, 2019, 25 (03)
  • [48] SCALING OF B3LYP CYANO STRETCHING FREQUENCIES
    Stoyanov, Simeon S.
    COMPTES RENDUS DE L ACADEMIE BULGARE DES SCIENCES, 2009, 62 (04): : 445 - 452
  • [49] A comparison of PM3 semiempirical and B3LYP density functional methods for calculating carbon nanotube -: Hydrocarbon bond strengths
    Bolton, K
    Gustavsson, S
    Rosén, A
    2003 THIRD IEEE CONFERENCE ON NANOTECHNOLOGY, VOLS ONE AND TWO, PROCEEDINGS, 2003, : 615 - 618
  • [50] Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study
    Jimenez-Izal, Elisa
    Chiatti, Fabio
    Corno, Marta
    Rimola, Albert
    Ugliengo, Piero
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (27): : 14561 - 14567
12345