Total energy method for solids and solid surfaces

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We present a method for the computation of cohesive and structural properties of solids. The method is based on a local orbital description of the wavefunctions, an ab initio pseudopotential construction for the ion-core potential, and a local density treatment of exchange and correlation energies. Key elements of the method include the direct computation in real space of all the matrix elements, a non-iterative evaluation of the total energy and the transferability of the total electronic potential. The combination of these elements allows an accurate, yet less complex, treatment of a wide variety of systems. We shall illustrate the method ... continued below

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Pages: 42

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Chelikowsky, J.R.; Louie, S.G.; Vanderbilt, D. & Chan, C.T. March 1, 1984.

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Description

We present a method for the computation of cohesive and structural properties of solids. The method is based on a local orbital description of the wavefunctions, an ab initio pseudopotential construction for the ion-core potential, and a local density treatment of exchange and correlation energies. Key elements of the method include the direct computation in real space of all the matrix elements, a non-iterative evaluation of the total energy and the transferability of the total electronic potential. The combination of these elements allows an accurate, yet less complex, treatment of a wide variety of systems. We shall illustrate the method by considering several prototypical systems: the diamond crystal, the diamond (111) surface, the silicon crystal, and the molybdenum crystal. With respect to the bulk crystalline properties, i.e., the cohesive energy, the lattice constant, the bulk modulus, etc., we obtain state of the art agreement with experiment. With respect to the diamond surface, we have considered several models for the reconstructed 2 x 1 surface. Of the models considered, we find only the undimerized -bonded chain reconstruction has a total energy lower than the relaxed 1 x 1 surface. 38 refs., 9 figs., 5 tabs.

Physical Description

Pages: 42

Notes

NTIS, PC A03/MF A01.

Source

  • Sanibel symposia, Palm Coast, FL, USA, 1 Mar 1984

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  • Other: DE86006279
  • Report No.: LBL-20789
  • Report No.: CONF-8403124-3
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 6219363
  • Archival Resource Key: ark:/67531/metadc1112430

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • March 1, 1984

Added to The UNT Digital Library

  • Feb. 22, 2018, 7:45 p.m.

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  • March 20, 2018, 7:41 p.m.

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Chelikowsky, J.R.; Louie, S.G.; Vanderbilt, D. & Chan, C.T. Total energy method for solids and solid surfaces, article, March 1, 1984; United States. (digital.library.unt.edu/ark:/67531/metadc1112430/: accessed May 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.