2014年3月
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
PHYSICAL REVIEW B
- ,
- ,
- 巻
- 89
- 号
- 9
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1103/PhysRevB.89.094515
- 出版者・発行元
- AMER PHYSICAL SOC
We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our method is applicable to various types of calculations such as the total energy, the charge (spin) density, response functions, and the phonon frequency, in contrast with the Blochl correction, which is applicable to only the first two. We demonstrate the ability of our method by calculating phonons in MgB2 and fcc lithium.
- リンク情報
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- DOI
- https://doi.org/10.1103/PhysRevB.89.094515
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000332759000004&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-84897881409&partnerID=MN8TOARS
- URL
- http://orcid.org/0000-0003-3261-1968
- ID情報
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- DOI : 10.1103/PhysRevB.89.094515
- ISSN : 1098-0121
- eISSN : 1550-235X
- ORCIDのPut Code : 48770856
- SCOPUS ID : 84897881409
- Web of Science ID : WOS:000332759000004