Limitations of unconstrained LSDA+U calculations in predicting the electronic and magnetic ground state of a geometrically frustrated ZnV2O4 compound
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- 作者：Sohan Lal ; goluthakur2007@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Sudhir K. Pandey sudhir@iitmandi.ac.in" class="auth_mail" title="E-mail the corresponding author
- 关键词：Density functional theory ; LSDA+U method ; Electronic and magnetic ground state ; Orbital solution ; Band gap
- 刊名：Journal of Magnetism and Magnetic Materials
- 出版年：2016
- 出版时间：15 August 2016
- 年：2016
- 卷：412
- 期：Complete
- 页码：23-29
- 全文大小：842 K
文摘
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Limitation of unconstrained LSDA+U method to understand the magnetic ground state of ZnV2O4 compound.
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Capabilty of constrained LSDA+U method in predicting the antiferromagnetic ground state.
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Two kinds of orbital solutions are found to exist in the antiferromagnetic state.
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The orbital solution with the electronic occupancy difference of dxz and dyz orbitals |dxz−dyz|>0.25 is the ground state.