First-principles investigation of the electronic structure and magnetism of eskolaite |
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Authors: | Shen Jing-Qin Shi Si-Qi Ouyang Chu-Ying Lei Min-Sheng and Tang Wei-Hua |
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Institution: | Department of Physics, Centre for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China; State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China; Department of Physics, Jiangxi Normal University, Nanchang 330022, China |
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Abstract: | The electronic structure and magnetism of eskolaite are studied
by using first-principles calculations where the on-site Coulomb
interaction and the exchange interaction are taken into account and
the LSDA+U method is used. The calculated energies of magnetic
configurations are very well fitted by the Heisenberg Hamiltonian
with interactions in five neighbour shells; interaction with two
nearest neighbours is found to be dominant. The Néel temperature
is calculated in the spin-3/2 pair-cluster approximation. It is
found that the measurements are in good agreement with the
calculations of lattice parameters, density of states, band gap,
local magnetic moment, and the Néel temperature for the values
of U and J that are close to those obtained within the
constrained occupation method. The band gap is of the Mott--Hubbard
type. |
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Keywords: | transition-metal oxide electronic structure magnetism first-principles calculations |
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