Ab-initio calculations for the electronic spectra of cubic and hexagonal boron nitride

被引:0
|
作者
Satta, G [1 ]
Cappellini, G [1 ]
Olevano, V [1 ]
Reining, L [1 ]
机构
[1] Univ Cagliari, INFM, SLACS, I-09042 Monserrato, CA, Italy
关键词
D O I
暂无
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
We present state of the art fist-principles calculations for the optical spectra and the loss functions of bulk boron nitride in the cubic (c-BN) and in the hexagonal (h-BN) phases. We start from a DFT-LDA density functional Khon-Sham bandstructure to investigate the influence of many-body effects beyond the Random Phase Approximation (RPA) on the optical spectra through the inclusion of self-energy and excitonic effects by a GW calculation and the solution of the Bethe-Salpeter equation, For the loss function we only perform RPA calculations. We show to which extent the description of many-body effects is important for a meaningiful comparison with experiment, and when they call be neglected.
引用
收藏
页码:435 / 441
页数:7
相关论文
共 50 条
  • [1] SOME AB-INITIO CALCULATIONS ON BORON NITRIDE
    MOFFAT, JB
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 1973, 16 (02) : 307 - 309
  • [2] ELECTRONIC-PROPERTIES OF CUBIC AND HEXAGONAL SIC POLYTYPES FROM AB-INITIO CALCULATIONS
    KACKELL, P
    WENZIEN, B
    BECHSTEDT, F
    [J]. PHYSICAL REVIEW B, 1994, 50 (15) : 10761 - 10768
  • [3] Strain energy calculations of hexagonal boron nanotubes: An ab-initio approach
    Jain, S. K.
    Srivastava, P.
    [J]. CONDENSED MATTER PHYSICS, 2013, 16 (03)
  • [4] ab initio Large Unit Cell Calculations of Electronic Structure of Cubic Boron Nitride Nanocrystals
    Abdulsattar, Mudar A.
    [J]. ASIAN JOURNAL OF CHEMISTRY, 2013, 25 (16) : 9115 - 9119
  • [5] DIAMOND NUCLEATION ON HEXAGONAL BORON-NITRIDE - AN AB-INITIO STUDY OF ENERGETICS
    JOHANSSON, E
    LARSSON, K
    CARLSSON, JO
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (34): : 12781 - 12785
  • [6] Influence of Electric Field on the Mechanical Properties of Hexagonal Boron-Nitride Sheets Using ab-initio Calculations
    Ansari, R.
    Malakpour, S.
    Faghihnasiri, M.
    Ajori, S.
    [J]. NANO, 2015, 10 (03)
  • [7] Graphene nanoribbon intercalated with hexagonal boron nitride: Electronic transport properties from ab initio calculations
    Padilha, Jose Eduardo
    Pontes, Renato Borges
    Roque da Silva, Antonio Jose
    Fazzio, Adalberto
    [J]. SOLID STATE COMMUNICATIONS, 2013, 173 : 24 - 29
  • [8] Evaluation of mechanical and thermal properties of cubic boron nitride by ab-initio calculation
    Isono, Y
    Kishimoto, H
    Tanaka, T
    [J]. MATERIALS SCIENCE RESEARCH INTERNATIONAL, 1998, 4 (01): : 39 - 44
  • [9] Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations
    Jussi O. Koskilinna
    Mikko Linnolahti
    Tapani A. Pakkanen
    [J]. Tribology Letters, 2006, 24 : 37 - 41
  • [10] Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations
    Koskilinna, Jussi O.
    Linnolahti, Mikko
    Pakkanen, Tapani A.
    [J]. TRIBOLOGY LETTERS, 2006, 24 (01) : 37 - 41