Related papers: Understanding the Unique Structural and Electronic…
A new layered iron-oxychalcogenide Na2Fe2OSe2 has been synthesized and structurally characterized by powder X-ray diffraction. The structure is formed by alternate stacking of the newly discovered [Fe2OSe2] blocks and double layers of Na.…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
The optical properties of KFe$_2$As$_2$ have been measured for light polarized in the a-b planes over a wide temperature and frequency range. Below $T^\ast\simeq 155$ K, where this material undergoes an incoherent-coherent crossover, we…
Motivated by recent experimental progress in transition metal oxides with the K$_2$NiF$_4$ structure, we investigate the magnetic and orbital ordering in $\alpha$-Sr$_2$CrO$_4$. Using first principles calculations, first we derive a…
The search for oxide materials with physical properties similar to the cuprate high Tc superconductors, but based on alternative transition metals such as nickel, has grown and evolved over time. The recent discovery of superconductivity in…
The nature of spin-density wave and its relation with superconductivity are crucial issues in the newly discovered Fe-based high temperature superconductors. Particularly it is unclear whether the superconducting phase and spin density wave…
We present a comprehensive study of a three-orbital lattice model suitable for the layered iridate Sr2IrO4. Our analysis includes various on-site interactions (including Hubbard and Hund's) as well as compressive strain, and a Zeeman…
Re-based double perovskites (DPs) exhibit a complex interplay of structural and metal-insulator transitions. Here we systematically study the ground state electronic and structural properties for a family of Re-based DPs $A_2B$ReO$_6$…
Spin orbit coupling provides a mechanism to lock the momentum of electron to its spin degree, recent years was revealed to be essential in arousing many novel physical behaviors. SrIrO3 is a typical metallic member of the strong spin orbit…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…
The 3$d$-5$d$ based double perovskites offer an ideal playground to study the interplay between electron correlation ($U$) and spin-orbit coupling (SOC) effect, showing exotic physics. The Sr$_2$FeIrO$_6$ is an interesting member in this…
We start from an effective Hamiltonian for Ru ions in a square lattice, which includes the on-site interactions between t_2g orbitals derived from Coulomb repulsion, and a tetragonal crystal-field splitting. Using perturbation theory in the…
While CaFeO$_3$ exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO$_3$ and BaFeO$_3$ keep metallic behaviors down to very low temperatures. Moreover, alkaline-earth ferrites do not seem prone to orbital…
The electronic structure and magnetism of LiFeO$_{2}$Fe$_{2}$Se$_{2}$ are investigated using the first-principle calculations. The ground state is N$\acute{e}$el antiferromagnetic (AFM) Mott insulating state for Fe1 with localized magnetism…
By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…
The semiconductor Sr2FeOsO6, depending on temperature, adopts two types of spin structures that differ in the spin sequence of ferrimagnetic iron - osmium layers along the tetragonal c-axis. Neutron powder diffraction experiments, 57Fe…
The quasi-two-dimensional material Sr$_2$RuO$_4$ is a paradigmatic example of a correlated system that exhibits unconventional superconductivity and intriguing magnetic properties. The interplay between these two effects and the resulting…
Recently discovered heavy fermion CeRh$_{2}$As$_{2}$ compound crystallizes in the nonsymmorphic $P4/nmm$ symmetry, which enables the occurrence of topological protection. Experimental results show that this material exhibits unusual…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
Two-dimensional electron liquids (2DELs) have increasing technological relevance for ultrafast electronics and spintronics, yet significant gaps in their fundamental understanding are exemplified on the prototypical SrTiO$_3$. We correlate…