Ab initio calculation of structural, ele
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Nihat Arıkan; Ülkü Bayhan
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Article
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2011
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Elsevier Science
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English
⚖ 250 KB
The structural, electronic and dynamic properties of cesium chloride, ZrRu and ZrZn were studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The calculated lattice constant, bulk modulus and first-order pressure deriva