相关论文: Antiferromagnetic Slater Insulator Phase of Na2IrO…

We study Na2IrO3 by ARPES, optics, and band structure calculations in the local-density approximation (LDA). The weak dispersion of the Ir 5d-t2g manifold highlights the importance of structural distortions and spin-orbit coupling (SO) in…

We have performed the semilocal and hybrid density-functional theory (DFT) studies of the Sn/Ge(111) surface to identify the origin of the observed insulating ${\sqrt{3}}{\times}{\sqrt{3}}$ phase below ${\sim}$30 K. Contrasting with the…

The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation…

We present an anti-ferromagnetically ordered ground state of Na$_{2}$IrO$_{3}$ based on density-functional-theory calculations including both spin-orbit coupling and on-site Coulomb interaction $U$. We show that the splitting of $e_{g}'$…

The orthorhombic perovskite NaOsO3 undergoes a continuous metal-insulator transition (MIT), accompanied by antiferromagnetic (AFM) order at T_N=410 K, suggested to be an example of the rare Slater (itinerant) MIT. We study this system using…

The magnetically driven metal-insulator transition (MIT) was predicted by Slater in the fifties. Here a long-range antiferromagnetic (AF) order can open up a gap at the Brillouin electronic band boundary regardless of the Coulomb repulsion…

We have investigated temperature-dependent electronic structures of Na2IrO3 to unravel its insulating nature. Employing the combined scheme of the density-functional theory (DFT) and the dynamical mean-field theory (DMFT), we have shown…

A burning question in the emerging field of spin-orbit driven insulating iridates, such as Na2IrO3 and Li2IrO3 is whether the observed insulating state should be classified as a Mott-Hubbard insulator derived from a half-filled relativistic…

Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study [Phys. Rev. Lett. 114, 247602 (2015)] of the two-dimensional (2D) Sn…

The quasi-one-dimensional spin ladder compounds, BaFe$_2$S$_3$ and BaFe$_2$Se$_3$, are investigated by infrared spectroscopy and density functional theory (DFT) calculations. We observe strong anisotropic electronic properties and an…

We explore the phase diagram of spin-orbit Mott insulators on a honeycomb lattice, within the Kitaev-Heisenberg model extended to its full parameter space. Zigzag-type magnetic order is found to occupy a large part of the phase diagram of…

To examine the insulating mechanism of 5$d$ transition metal oxide Sr$_2$IrO$_4$, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational…

The magnetic structure of honeycomb iridate Na$_2$IrO$_3$ is of paramount importance to its exotic properties. The magnetic order is established experimentally to be zigzag antiferromagnetic. However, the previous assignment of ordered…

For iridates with large spatially extended 5d orbitals, it may be anticipated that distant neighbor interactions would play a crucial role in their ground state properties. From this perspective, we investigate the magnetic structure of…

First-principles calculations and simulations are conducted to clarify the nonmagnetic insulating ground state of the honeycomb lattice compound Na2RuO3 with 4d^4 electronic configuration and explore the evolutions of crystal structure and…

Sr2IrO4 is a spin-orbit coupled insulator with an antiferromagnetic (AFM) transition at TN=240 K. We report results of a comprehensive study of single-crystal Sr2Ir1-xTbxO4. This study found that mere 3% (x=0.03) tetravalent Tb4+(4f7)…

The GdFeO$_3$-type perovskite antiferromagnet NaOsO$_3$, calculated here to be altermagnetic for all three typical collinear antiferromagnetic orders, was suggested early on to be a Slater-type insulator, due in large part to its continuous…

The perovskite SrIrO3 is an exotic narrow-band metal owing to a confluence of the strengths of the spin-orbit coupling (SOC) and the electron-electron correlations. It has been proposed that topological and magnetic insulating phases can be…

Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…

Spin orbit assisted Mott insulators such as sodium iridate (Na$_2$IrO$_3$) have been an important subject of study in the recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects…