Fully relativistic two-component-spinor approach in the ultrasoft-pseudopotential plane-wave method

フォーマット:

論文

責任表示:

Oda, Tatsuki ; Hosokawa, Akihiko

言語:

英語

出版情報:

American Physical Society, 2005-12-01

著者名:

• Oda, Tatsuki
• Hosokawa, Akihiko

掲載情報:

Physical Review B - Condensed Matter and Materials Physics

ISSN:

1098-0121      

巻:

72

通号:

22

開始ページ:

224428

バージョン:

publisher

概要:

金沢大学大学院自然科学研究科計算科学<br />金沢大学理学部<br />We have introduced effects of spin-orbit interaction nonperturbatively to the ultrasoft-pseudopotential scheme accompanied by two component spinor wave functions. Application to the electroni … c structure calculations of some heavy elements successfully reproduced results of the all electron approaches. The magnetic anisotropy energy and the orbital magnetic moment for alloys, which have shown a good agreement with the previous results, demonstrated broad capabilities of the approach. © 2005 The American Physical Society. 続きを見る

URL:

http://hdl.handle.net/2297/3463