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arXiv 1507.01754cond-mat.str-el
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基于约化密度矩阵泛函理论的非磁性莫特绝缘体谱

Spectrum for non-magnetic Mott insulators from power functional within Reduced Density Matrix Functional Theory

Y. Shinohara, S. Sharma, S. Shallcross, J. K. Dewhurst, N. N. Lathiotakis, E. K. U. Gross

摘要:

一个能够处理强关联固体的完全第一性原理理论仍然是现代材料科学的突出挑战。过渡金属氧化物就是一个例子,典型的莫特绝缘体,即使在没有长程磁序的情况下也能保持绝缘。捕捉这些材料的非磁性绝缘状态对任何现代电子结构理论都提出了困难的挑战。在本文中,我们证明了约化密度矩阵泛函理论,结合功率泛函,可以成功地处理非磁性绝缘状态的过渡金属氧化物NiO和MnO。我们表明,电子光谱保留了一个间隙,即使在没有自旋顺序。我们进一步讨论了RDMFT对莫特绝缘体和带状绝缘体的详细方法,发现对于后者,仅需要占用数最小化,但对于前者,占用数和自然轨道的完全最小化是必不可少的。

英文摘要:

A fully first principles theory capable of treating strongly correlated solids remains the outstanding challenge of modern day materials science. This is exemplified by the transition metal oxides, prototypical Mott insulators, that remain insulating even in the absence of long range magnetic order. Capturing the non-magnetic insulating state of these materials presents a difficult challenge for any modern electronic structure theory. In this paper we demonstrate that reduced density matrix functional theory, in conjunction with the power functional, can successfully treat the non-magnetic insulating state of the transition metal oxides NiO and MnO. We show that the electronic spectrum retains a gap even in the absence of spin order. We further discuss the detailed way in which RDMFT performs for Mott insulators and band insulators, finding that for the latter occupation number minimization alone is required, but for the former full minimization over both occupation numbers and natural orbitals is essential.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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