First Principle Band Calculations for Ce and Yb Compounds

2011 Fiscal Year Final Research Report

• Project/Area Number: 21540372
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Condensed matter physics II
• Research Institution: National Institute for Materials Science
• Principal Investigator: YANAGIMACHI Osamu 独立行政法人物質・材料研究機構, 量子ビームユニット, NIMS特別研究員 (60005957)
• Co-Investigator(Renkei-kenkyūsha): KITAZAWA Hideaki 独立行政法人物質・材料研究機構, 量子ビームユニット, ユニット長 (00195257) ; SUZUKI Hiroyuki 独立行政法人物質・材料研究機構, 量子ビームユニット, 主幹研究員 (60354370)
• Project Period (FY): 2009 – 2011
• Keywords: 強相関系 / バンド計算

Research Abstract

The first principle band calculation method for 4f electron systems is developed based on dynamical mean field theory. The calculations take into account the crystal-field splitting, the spin-orbit interaction and the exchange process of f^1→f^0, f^2 virtual excitations. Applications to Ce compounds with the AuCu_3-type structure(CePd_3, CeRh_3, CeIn_3, CeSn_3) are carried out, and calculation know-how's are accumulated. Kondo temperatures of these compounds are reasonable reproduced. The Fermi surfaces are obtained to be almost identical to those of bands calculated by the local density approximation except for CeIn_3.For CeIn_3, experimental results of de Haas-van Alphen effect are reproduced including the results of cyclotron masses.

Research Products

• [Journal Article] Heavy Fermion 4f Band in the "Localized" AF Ordering Regime of CeIn_3 (2012)
  • Author(s): Osamu Sakai
  • Journal Title: JPSJ Online-News and Comments
• [Journal Article] Band Calculations for Ce Compounds with AuCu_3-Type Crystal Structure on the Basis of Dynamical Mean Field Theory : II. CeIn_3 and CeSn_3 (2012)
  • Author(s): Osamu Sakai and Hisatomo Harima
  • Journal Title: J. Phys. Soc. Jpn Volume: 81 Pages: 024717-1-13
  • Peer Reviewed
• [Journal Article] Spiral magnetic structure in spin-5/2 frustrated trimerized chains in SrMn_3P_4O_<14> (2011)
  • Author(s): Masashi Hase, Vladimir Yu Pomjakushin, Lukas Keller, Andreas D. nni, Osamu Sakai, Tao Yang, Rihong Cong, Jianhua Lin, Kiyoshi Ozawa, and Hideaki Kitazawa
  • Journal Title: Phys. Rev. B Volume: 84 Pages: 184435-1-5
  • Peer Reviewed
• [Journal Article] First Principle DMFT Band Calculation for Ce Compounds with AuCu_3-type Crystal Structure (2011)
  • Author(s): Osamu Sakai and Hisatomo Harima
  • Journal Title: J. Phys. Soc. Jpn Volume: 80 Pages: SA127-1-3
  • Peer Reviewed
• [Journal Article] Formation and disruption of current paths of anodic porous alumina films by conducting atomic force microscopy (2010)
  • Author(s): K. Oyoshi, S. Nigo, J. Inoue, O. Sakai, H. Kitazawa and G. Kido
  • Journal Title: Applied Surface Science Volume: 257 Pages: 837-841
  • Peer Reviewed
• [Journal Article] Band Calculations for Ce Compounds with AuCu_3-type Crystal Structure on the basis of Dynamical Mean Field Theory : I. CePd_3 and CeRh_3 (2010)
  • Author(s): Osamu Sakai
  • Journal Title: J. Phys. Soc. Jpn Volume: 79, No11 Pages: 114701-1-11
  • Peer Reviewed
• [Journal Article] Resonant Magnetic X-ray Diffraction Study on the Triangular Lattice Antiferromagnet GdPd_2Al_3 (2009)
  • Author(s): Toshiya Inami, Noriki Terada, Hideaki Kitazawa and Osamu Sakai
  • Journal Title: J. Phys. Soc. Jpn Volume: 78, No8 Pages: 084713-1-5
  • Peer Reviewed
• [Presentation] DMFT計算によるCeIn_3とCeSn_3のフェルミ面構造とサイクロトロン質量 (2012)
  • Author(s): 酒井治,播磨尚朝
  • Organizer: 日本物理学会2012年第67回年次大会
  • Place of Presentation: 関西学院大学西宮上ヶ原キャンパス(西宮市)
  • Year and Date: 2012-03-26
• [Presentation] 希土類化合物Ce3Pd20Si6の近藤効果II (2011)
  • Author(s): 阿野元貴,藤田雅也,三本啓輔,赤津光洋,根本祐一,後藤輝孝,小野宏基,武田直也,酒井治, Andreas Donni,北澤英明
  • Organizer: 日本物理学会2011年度秋季大会
  • Place of Presentation: 富山大学五福キャンパス(富山市)
  • Year and Date: 2011-09-24
• [Presentation] 超音波によるCe_3Pd_20Si_6の近藤効果の研究 (2011)
  • Author(s): 松尾一穂,藤田雅也,阿野元貴,荒木幸治,立川喜章,三本啓輔,赤津光洋,根本祐一,後藤輝孝,武田直也,酒井治, Andreas Donni,北澤英明
  • Organizer: 日本物理学会第66回年次大会
  • Place of Presentation: 新潟大学五十嵐キャンパス(新潟市)
  • Year and Date: 2011-03-25
• [Presentation] 動的平均場理論によるCeIn_3に対する第一原理バンド計算II (2011)
  • Author(s): 酒井治,播磨尚朝
  • Organizer: 日本物理学会第66回年次大会
  • Place of Presentation: 新潟大学五十嵐キャンパス(新潟市)
  • Year and Date: 2011-03-25
• [Presentation] 動的平均場理論によるCeIn_3に対する第一原理バンド計算 (2010)
  • Author(s): 酒井治,播磨尚朝
  • Organizer: 日本物理学会2010年度秋季大会
  • Place of Presentation: 大阪府立大学中百舌鳥キャンパス(堺市)
  • Year and Date: 2010-09-18
• [Presentation] DMFTの現状と課題 (2010)
  • Author(s): 酒井治
  • Organizer: 日本物理学会第65回年次大会
  • Place of Presentation: 岡山大学津島キャンパス(岡山市)
  • Year and Date: 2010-03-21
• [Presentation] 結晶場近藤効果競合系の比熱・帯磁率の計算簡易パッケージCXcalの紹介とそれによる実験の解析 (2010)
  • Author(s): 酒井治,北澤英明
  • Organizer: 日本物理学会第65回年次大会
  • Place of Presentation: 岡山大学津島キャンパス(岡山市)
  • Year and Date: 2010-03-21
• [Presentation] 動的平均馬理論による金銅3型Ce化合物の第一原理バンド計算II (2009)
  • Author(s): 酒井治
  • Organizer: 日本物理学会2009年秋季大会
  • Place of Presentation: 熊本大学黒髪キャンパス(熊本市)
  • Year and Date: 2009-09-25