京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第22240号 / 理博第4554号 / 新制||理||1654(附属図書館) / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)准教授 松田 和博, 教授 田中 耕一郎, 教授 佐々 真一 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

We present a self-consistent calculation of the mono vacancy formation energy for seven simple metals Li, Na, K, Rb, Cs (all bcc), Al (fcc) and Mg (hcp) using both model and ab initio pseudopotential used in earlier unified studies. The local model pseudopotential calculations show small variations with respect to different exchange-correlation functions and the results are in fair agreement with other similar calculations and the available experimental data. The comparisons show that reliable model (pseudo) potential for simple metals can indeed be obtained for explaining a host of properties. Also, considering the importance of third order term in ab initio calculations, the results of our second order calculation appear fairly reasonable and are comparable with other first principle calculations. The perturbation series being an oscillating one, we hope to improve the calculational results using suitable series convergence acceleration method in the next part of our study.