Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    A study of ionic solids by means of new density-functional theory techniques (1993)
    Springer
    Il nuovo cimento della Società Italiana di Fisica 15 (1993), S. 243-251 
    Details
    ISSN: 0392-6737
    Keywords: General theories and computational techniques (including manybody perturbation theory, density-functional theory, atomic sphere approximation methods, Fourier decomposition methods etc.) ; Narrow-band systems ; heavy-fermion metals ; intermediate-valence solids ; Calculations of total electronic binding energy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Summary The lattice parameter, the bulk modulus and the dissociation energy of NaCl and MgO are calculated by a method which allows the direct determination of the total energy and of the charge density of a crystal. An extensive comparison with the results of standard band structure calculations is reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02456907
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Direct calculations of charge densities of solids: Applications to the alkali-earth sulfides (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 831-837 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We performed ab initio self-consistent calculations for the five alkali-earth sulfides - BeS, MgS, CaS, SrS, and BaS - by a method which allows the direct calculation of the ground-state electron density without a preliminar determination of the wave functions and of the energy eigenvalues of the system. We report the results for the standard cohesive properties (equilibrium lattice parameters, dissociation energies, bulk moduli), a study of the relative stability of the 131 (NaCl), B2 (CsCl), and B3 (ZnS) phases, and of the behavior under pressure of these compounds (equation of state; pressure and change of volume associated to the structural phase transition B1 → B2 or B3 → B1). © 1995 John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560620
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...