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Volumn 49, Issue 23, 1994, Pages 16223-16233

Improved tetrahedron method for Brillouin-zone integrations

Author keywords

[No Author keywords available]

Indexed keywords

EID: 25044437775 PISSN: 01631829 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevB.49.16223 Document Type: Article

Times cited : (6271)

References (25)

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- P.E. Blöchl, Ph.D. thesis, University of Stuttgart, Germany, 1989.

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- Electronic Structure Calculations of High TcMaterials
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25
- 84927365403
- In principle is also possible to determine variationally the Fermi surface in the corrected tetrahedron method. One introduces a fictitious energy surface, which is used, like the true one particle energies before, to determine the integration weights. This fictitious energy surface is then adjusted, until the band structure energy, as obtained from our sampling formula with the true one particle energies and the weights obtained from the fictitious energies, is minimized. During the minimization the constraint of constant particle number must be imposed.

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