相关论文: Band-Mott mixing hybridizes the gap in Fe$_2$Mo$_3…
The polar magnets A$_2$Mo$_3$O$_8$ (A=Fe, Mn, Co, and Ni) feature a bipartite structure, where the magnetic A$^{2+}$ ions occupy two different sites with octahedral and tetrahedral oxygen coordinations. This bipartite structure provides a…
We investigate the anomalous metal arising by hole doping the Mott insulating state of the periodic Anderson model. Using Dynamical Mean-Field Theory we show that, as opposed to the electron-doped case, in the hole-doped regime the…
Using a combination of th local-density approximtion (LDA) and dynamicla mean-field theory (DMFT) calculations, we explore the correlated electronic structure of a member of the layered Iron oxychalcogenide Na_{2}Fe_{2}OSe_{2}. We find that…
In the present paper electronic, magnetic, and structural properties of a novel system FeZnMo$_3$O$_8$ with a polar crystal structure are investigated using GGA+U calculations. It is shown that Fe ions preferably occupy octahedral and Zn…
The normal state in iron chalcogenides is metallic but highly unusual, with orbital and spin degrees of freedom partially itinerant or localized depending on temperature, leading to many unusual features. In this work, we report on the…
A large number of published experimental works suggest that when the Fe ions in orthorhombic LaFeO3 are substituted, band gap reduction is expected. However, recent experimental works observe band gap enhancement with increasing Ti ions…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
The rich variety of iron-based superconductors and their complex electronic structure lead to a wide range of possibilities for gap symmetry and pairing components. Here we solve in the 2-Fe Brillouin zone the full frequency-dependent…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
The study of multi-band superconductivity is relevant for a variety of systems, from ultra cold atoms with population imbalance to particle physics, and condensed matter. As a consequence, this problem has been widely investigated bringing…
A magneto-orbital coupling mechanism is proposed to account for the weak energy gap at the Fermi energy in the $(\pi,0)$ ordered SDW state of a realistic three band model for iron pnictides involving $d_{xz}$, $d_{yz}$, and $d_{xy}$ Fe…
The (111) facet of magnetite (Fe$_3$O$_4$) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT)…
Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic…
We study the effects of hybridization between the two electron pockets in Fe-based superconductors with s-wave gap with accidental nodes. We argue that hybridization reconstructs the Fermi surfaces and also induces an additional…
CaBaFe4O7 is a mixed-valent transition metal oxide having both Fe2+ and Fe3+ ions in tetrahedral coordination. Here we characterize its magnetic properties by magnetization measurements and investigate its local electronic structure using…
We have performed an all-electron fully relativistic density functional calculation to study the magnetic properties of FeBr2. We show for the first time that the correlation effect enhances the contribution from orbital degrees of freedom…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…
We extend the study of the Fermi surface instability of the Pomeranchuk type into systems with orbital band structures, which are common features in transition metal oxides. Band hybridization significantly shifts the spectra weight of the…
Bad metal properties have motivated a description of the parent iron pnictides as correlated metals on the verge of Mott localization. What has been unclear is whether interactions can push these and related compounds to the Mott insulating…
Electrons in a simple correlated system behave either as itinerant charge carriers or as localized moments. However, there is growing evidence for the coexistence of itinerant electrons and local moments in transition metals with nearly…