## Abstract A density functional pseudopotential method is used to calculate the heat of formation and the equilibrium volume of Zn~__x__~Cd~1—__x__~ as a function of the concentration __x__. Then an estimation of the free energy of formation is given and the results are used to explain the main fe
✦ LIBER ✦
Density functional pseudopotential calculation of the cohesive properties of Ordered (CsCl-Type) compounds of nontransition metals
✍ Scribed by D. J. González
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 464 KB
- Volume
- 133
- Category
- Article
- ISSN
- 0370-1972
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This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ž . including atomic orbitals GIAO is given.