First-principles calculations of Ymn_2
First-principles calculations of Ymn_2
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Ymn_2的第一性原理计算
DOI：
10.1143/jpsjs.81sb.sb032
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
M. Ogura and H. Akai
中科院分区：
文献类型：
--
作者：
S. Iwasaki;T. Fukazawa;M. Ogura and H. Akai
基于局部密度近似（LDA）的密度泛函理论，讨论了ymn2的电子结构和磁性。讨论了迄今为止在实验和理论结论之间所观察到的差异的起源。结论是LDA和广义梯度近似（GGA）都不可靠，不能对YMn2的磁性作令人信服的论证，因此需要一种超越局部或半局部处理的理论。
The electronic structure and magnetism of YMn2are discussed on the basis of the density functional theory within the local density approximation (LDA). The origin of discrepancies that have been observed so far between experimental and theoretical conclusions are discussed. It is concluded that both the LDA and generalized gradient approximation (GGA) seem not reliable to make convincing arguments of the magnetic properties of YMn2, and thus a theory going beyond the local or semi-local treatments is necessary.