Self-doping induced orbital-selective Mott transition in Hg2Ru2O7

被引:13
作者
Craco, L. [1 ,2 ]
Laad, M. S. [2 ]
Leoni, S. [1 ]
Rosner, H. [1 ]
机构
[1] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany
[2] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
关键词
density functional theory; doping; mercury compounds; metal-insulator transition; ELECTRONIC-STRUCTURE CALCULATIONS; PYROCHLORE; SCATTERING;
D O I
10.1103/PhysRevB.79.075125
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Pyrochlore oxides are fascinating systems where strong multiorbital correlations in concert with geometrical frustration give rise to unanticipated physical properties. The detailed mechanism of the insulator-metal transitions (IMTs) underpinning these phenomena is, however, ill understood in general. Motivated thereby, we study the IMT in the pyrochlore Hg2Ru2O7 using local-density approximation plus dynamical mean-field theory. In contrast to the well-known examples of Mott transitions in transition metal oxide, we show that in the negative charge-transfer situation characteristic of Hg2Ru2O7, self-doping plays a crucial role in the emergence of an orbital-selective IMT. We argue that this mechanism has broader relevance to other correlated pyrochlore oxides.
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页数:5
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