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Chemical Bonding of...
Chemical Bonding of Solids
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- Wills, John M. (author)
- Los Alamos National Laboratory, Theoretical Division, PO Box 1663, Los Alamos, NM, 87545, USA, PO Box 1663
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- Alouani, Mebarek (author)
- Institut Physique et Chimie des Matériaux de Strasbourg (IPCMS), Universit Strasbourg CNRS-UMR 7504, rue du Loess 22, 67034, Strasbourg CX2, France, rue du Loess 22
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- Andersson, Per (author)
- Swedish Defence Research Agency, FOI, Stockholm, Sweden
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- Delin, Anna, 1966- (author)
- KTH,Material- och nanofysik
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- Eriksson, Olle (author)
- Department of Physics and Astronomy, Uppsala University, PO Box 516, 75120, Uppsala, Sweden, PO Box 516
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- Grechnyev, Oleksiy (author)
- National Academy of Sciences of Ukraine, B. Verkin Institute for Low Temperature Physics and Engineering, Lenin Ave. 47, 61103, Kharkov, Ukraine, Lenin Ave. 47
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(creator_code:org_t)
- 2010-11-03
- 2010
- English.
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In: Full-Potential Electronic Structure Method. - Berlin, Heidelberg : Springer Nature. ; , s. 111-131
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- In this chapter an analysis of chemical binding of materials is made, introducing concepts like the crystal orbital overlap population. Numerical examples of equilibrium volume of the transition metals, lanthanides and actinides are presented. Calculated equilibrium volumes of refractory materials are compared to experimental values. The cohesive energy is defined, and calculations are compared to experiment for the lanthanides. The structural stability of sp-bonded metals, transition metals, and actinides is discussed. In addition calculations of mixed valent materials, using the Kimbal–Falicov model are described. The chapter ends with a description of calculations of elastic constants of materials. For all calculations a comment on convergence of different computational parameters is made.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
Keyword
- Chemical Binding
- Cohesive Energy
- Elastic Constant
- Equilibrium Volume
- Lanthanide Series
Publication and Content Type
- vet (subject category)
- kap (subject category)
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