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Volumn 38, Issue 1-4, 2010, Pages 1-37

Intermetallic hydrides: A review with ab initio aspects

Author keywords

ASW; DFT; Hydrides; Intermetallic; VASP

Indexed keywords

CERIUM COMPOUNDS; CHEMICAL ANALYSIS; CHEMICAL BONDS; EQUATIONS OF STATE; GROUND STATE; HYDRIDES; HYDROGEN;

EID: 78649320558     PISSN: 00796786     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.progsolidstchem.2010.08.003     Document Type: Review
Times cited : (86)

References (114)
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    • In short hand presentation, a functional is "the function (E[ ]) of a function [ρ(r)]". It assumes that if we have a system with a changing electron density [ρ(r)], then E is a function of that total distribution
    • In short hand presentation, a functional is "the function (E[ ]) of a function [ρ(r)]". It assumes that if we have a system with a changing electron density [ρ(r)], then E is a function of that total distribution.
  • 33
    • 78649320083 scopus 로고    scopus 로고
    • Web reference: http://www.sst.ph.ic.ac.uk/people/m.foulkes/QMC.html
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    • Magnetism in the solid state - An introduction
    • Springer Heidelberg
    • P. Mohn Magnetism in the solid state - an introduction Springer series in: solid-state sciences 2003 Springer Heidelberg
    • (2003) Springer Series In: Solid-state Sciences
    • Mohn, P.1
  • 42
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    • Author's note: From a molecular standpoint, the electronic wave function is constructed by combining atomic-like orbitals using quantum chemical methods. This approach allows for studying electronic properties such as excitation spectra in a quantitative way better than in the solid state approach. However, the methods are rather computationally demanding and hence used for molecules or relatively small clusters. This means that long-range ordering effects are not included. Therefore, one may use both types of methods as they can be complementary
    • Author's note: From a molecular standpoint, the electronic wave function is constructed by combining atomic-like orbitals using quantum chemical methods. This approach allows for studying electronic properties such as excitation spectra in a quantitative way better than in the solid state approach. However, the methods are rather computationally demanding and hence used for molecules or relatively small clusters. This means that long-range ordering effects are not included. Therefore, one may use both types of methods as they can be complementary.
  • 60
    • 34547663641 scopus 로고    scopus 로고
    • The augmented spherical wave method - A comprehensive treatment
    • Springer Berlin Heidelberg
    • V. Eyert The augmented spherical wave method - a comprehensive treatment Lect Notes Phys vol. 719 2007 Springer Berlin Heidelberg
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    • Eyert, V.1
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    • V. Eyert, S.F. Matar. Unpublished results (2010)
    • V. Eyert, S.F. Matar. Unpublished results (2010).
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    • Nature 371 1994 683
    • (1994) Nature , vol.371 , pp. 683


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.