Ab Initio Calculation of Spin Gap Behavior in CaV_4O_9
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概要
- 論文の詳細を見る
Second neighbor dominated exchange coupling in Cab,jug l'xas been obtained frouaa ab initio density f'unctional (DF) calctrltttions. A DF-b?'tsed self-consistent atomic deformation uaaodelreveals that the nearest neiglnbor cotrpling is snaall dtre to strong cancellation among the var-horns superexchange processes. Bxact diagonalization of the predicted Heisenberg tnodel yieldsspina-gap behavior in good agreeztaent xvith experiurrent. Tlae tnodel is refined by fitting to theexperiunental strsceptibility. The resulting uauodel agrees very well with the experittvental stmscep-tibility and triplet dispersion.
- 社団法人日本物理学会の論文
- 1999-11-15
著者
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Michael J.
Center For Computational Materials Science Navel Research Laboratory
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HELLBERG C.Stephen
Center for Computational Materials Science,Navel Research Laboratory
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W.E. PICKETT
Center for Computational Materials Science,Navel Research Laboratory
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L.L. BOYER
Center for Computational Materials Science,Navel Research Laboratory
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Harold T.
Department of Physics and Astronomy,Brigham Young University
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L.l. Boyer
Center For Computational Materials Science Navel Research Laboratory
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Harold T.
Department Of Physics And Astronomy Brigham Young University
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W.e. Pickett
Center For Computational Materials Science Navel Research Laboratory:department Of Physics Universit
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Hellberg C.stephen
Center For Computational Materials Science Navel Research Laboratory
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Pickett W.E.
Center for Computational Materials Science,Navel Research Laboratory
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Boyer L.L.
Center for Computational Materials Science,Navel Research Laboratory