Reference : Van der Waals interactions in ionic and semiconductor solids
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25403
Van der Waals interactions in ionic and semiconductor solids
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Zhang, G.-X. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany]
Paier, J. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany]
Appel, H. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany]
Scheffler, M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany]
2011
Physical Review Letters
107
24
Yes (verified by ORBilu)
International
00319007
[en] Clausius-Mossotti equation ; Cohesive property ; Dielectric functions ; Dispersion coefficient ; Functionals ; GaAs ; Hirshfeld partitioning ; Polarizabilities ; Time dependent density functional theory ; Van der Waals (vdW) energies ; Van Der Waals interactions ; Dielectric materials ; Gallium arsenide ; Germanium ; Polarization ; Semiconducting gallium ; Semiconducting silicon ; Semiconducting silicon compounds ; Sodium chloride ; Time varying systems ; Van der Waals forces ; Wave functions ; Density functional theory
[en] Van der Waals (vdW) energy corrected density-functional theory is applied to study the cohesive properties of ionic and semiconductor solids (C, Si, Ge, GaAs, NaCl, and MgO). The required polarizability and dispersion coefficients are calculated using the dielectric function obtained from time-dependent density-functional theory. Coefficients for "atoms in the solid" are then calculated from the Hirshfeld partitioning of the electron density. It is shown that the Clausius-Mossotti equation that relates the polarizability and the dielectric function is accurate even for covalently-bonded semiconductors. We find an overall improvement in the cohesive properties of Si, Ge, GaAs, NaCl, and MgO, when vdW interactions are included on top of the Perdew-Burke- Ernzerhof or Heyd-Scuseria-Ernzerhof functionals. The relevance of our findings for other solids is discussed. © 2011 American Physical Society.
http://hdl.handle.net/10993/25403
10.1103/PhysRevLett.107.245501

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