Finite size calculations for point defects

Abstract

341-344<span style="font-size:14.0pt;line-height: 115%;font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" color:black;mso-ansi-language:en-in;mso-fareast-language:en-in;mso-bidi-language:="" hi"="" lang="EN-IN">A method for calculating the defect parameters for point defects in ionic crystals is presented. Defect energies are calculated for finite size crystals and finite size scaling is used to obtain infinite size defect parameters. The method has been demonstrated by using sodium chloride as an example.</span