Calculation of Parameter of Ashcroft’s Potential Using Vacancy Formation Energy for some BCC Metals: Li, Na, K, Rb, Cs, Ba

Amitava Ghorai; T. Choudhury; Arjun Das; R. Dey; S. Ganguly

doi:10.4028/www.scientific.net/DDF.330.63

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Calculation of Parameter of Ashcroft’s Potential Using Vacancy Formation Energy for some BCC Metals: Li, Na, K, Rb, Cs, Ba
p.63

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Calculation of Parameter of Ashcroft’s Potential Using Vacancy Formation Energy for some BCC Metals: Li, Na, K, Rb, Cs, Ba

Abstract:

The graphs for variation of vacancy formation energy ( ) with r_c of Ashcroft's empty core model potential for different exchange and correlation functions are shown for six bcc metals, viz. Li, Na, K, Rb, Cs and Ba. Fitted value of for Li, Na, K, Rb, Cs and Ba are respectively 1.343, 1.694, 2.205, 2.384, 2.962 and 2.337 atomic unit (AU).