Are we van der Waals ready?

被引:151
|
作者
Bjorkman, T. [1 ]
Gulans, A. [1 ]
Krasheninnikov, A. V. [1 ,2 ]
Nieminen, R. M. [1 ]
机构
[1] Aalto Univ, Sch Sci, COMP, Aalto 00076, Finland
[2] Univ Helsinki, Dept Phys, Helsinki 00014, Finland
基金
芬兰科学院;
关键词
ELASTIC-CONSTANTS; ELECTRON-GAS; THERMAL-CONDUCTIVITY; DIELECTRIC-CONSTANT; NEUTRON-SCATTERING; ENERGY; GRAPHITE; SURFACE; COMPRESSIBILITY; PRESSURE;
D O I
10.1088/0953-8984/24/42/424218
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.
引用
收藏
页数:11
相关论文
共 50 条
  • [1] Comparative study of van der Waals corrections to the bulk properties of graphite
    Rego, Celso R. C.
    Oliveira, Luiz N.
    Tereshchuk, Polina
    Da Silva, Juarez L. F.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2015, 27 (41)
  • [2] Interpretation of van der Waals density functionals
    Hyldgaard, Per
    Berland, Kristian
    Schroder, Elsebeth
    PHYSICAL REVIEW B, 2014, 90 (07)
  • [3] Anisotropic phonon transport in van der Waals nanostructures
    Tao, Yi
    Cai, Shuang
    Wu, Chao
    Wei, Zhiyong
    Lu, Xi
    Zhang, Yan
    Chen, Yunfei
    PHYSICS LETTERS A, 2022, 427
  • [4] Imaging van der Waals Interactions
    Han, Zhumin
    Wei, Xinyuan
    Xu, Chen
    Chiang, Chi-lun
    Zhang, Yanxing
    Wu, Ruqian
    Ho, W.
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 7 (24): : 5205 - 5211
  • [5] The Laboratory Founded by Van der Waals
    J. M. H. Levelt Sengers
    International Journal of Thermophysics, 2001, 22 : 3 - 22
  • [6] Nanoscale van der Waals interactions
    Cole, Milton W.
    Velegol, Darrell
    Kim, Hye-Young
    Lucas, Amand A.
    MOLECULAR SIMULATION, 2009, 35 (10-11) : 849 - 866
  • [7] Sliding van der Waals polytypes
    Vizner Stern, Maayan
    Salleh Atri, Simon
    Ben Shalom, Moshe
    NATURE REVIEWS PHYSICS, 2025, 7 (01) : 50 - 61
  • [8] The laboratory founded by Van der Waals'
    Sengers, JMHL
    INTERNATIONAL JOURNAL OF THERMOPHYSICS, 2001, 22 (01) : 3 - 22
  • [9] van der Waals interaction in magnetic bilayer graphene nanoribbons
    Santos, H.
    Ayuela, A.
    Chico, L.
    Artacho, Emilio
    PHYSICAL REVIEW B, 2012, 85 (24)
  • [10] Electrochemistry at the Edge of a van der Waals Heterostructure
    Plackic, Aleksandra
    Neubert, Tilmann J.
    Patel, Kishan
    Kuhl, Michel
    Watanabe, Kenji
    Taniguchi, Takashi
    Zurutuza, Amaia
    Sordan, Roman
    Balasubramanian, Kannan
    SMALL, 2024, 20 (21)