On the applicability of hybrid functionals for predicting fundamental properties of metals
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- 作者：Weiwei Gaoa ; Tesfaye A. Abtewa ; Tianyi Caib ; Yi-Yang Sunc ; Shengbai Zhangc ; Peihong Zhanga ; d ; pzhang3@buffalo.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Hybrid functionals ; Fermi surface ; Structural stability ; Electron-phonon coupling
- 刊名：Solid State Communications
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：234-235
- 期：Complete
- 页码：10-13
- 全文大小：605 K
文摘
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Limitations of hybrid functional in describing metallic properties are discussed.
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The use of hybrid functional results in greatly suppressed density of states at EF.
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Erroneously enhanced electron–phonon coupling and lattice stability is discussed.
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Hybrid functionals overestimate local magnetic moments of transition metals.
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Our work calls for a thorough re-evaluation of the hybrid functional approach.