Article (Scientific journals)
Van der Waals interactions in ionic and semiconductor solids
Zhang, G.-X.; Tkatchenko, Alexandre; Paier, J. et al.
2011In Physical Review Letters, 107 (24)
Peer reviewed
 

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Keywords :
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
Abstract :
[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.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-83655203011
Author, co-author :
Zhang, G.-X.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany
Tkatchenko, Alexandre ;  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
External co-authors :
yes
Title :
Van der Waals interactions in ionic and semiconductor solids
Publication date :
2011
Journal title :
Physical Review Letters
ISSN :
0031-9007
Volume :
107
Issue :
24
Peer reviewed :
Peer reviewed
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