相关论文: Electronic structure and magnetism in two-dimensio…
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied…
The growing skill in the synthesis processes of new materials has intensified the interest in exploring the properties of systems modeled by more complex lattices. Two-dimensional super-honeycomb lattices, have been investigated in metallic…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…
Tantalum ditelluride TaTe$_2$ belongs to the family of layered transition metal dichalcogenides but exhibits a unique structural phase transition at around 170 K that accompanies the rearrangement of the Ta atomic network from a "ribbon…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Kagome metals offer a unique platform for investigating robust electron-correlation effects because of their lattice geometry, flat bands and multi-orbital nature. In the cases with active flat bands, recent theoretical studies have pointed…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
The electronic structures of ThCr$_2$Si$_2$ structure BaCu$_2$As$_2$ and SrCu$_2$As$_2$ are investigated using density functional calculations. The Cu $d$ orbitals are located at 3 eV and higher binding energy, and are therefore chemically…
Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing those of graphene. However, the challenge of fabricating…
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…
With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe$_{1.23}$Te$_3$, which is a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is…
Effects of electron many-body interactions amplify in an electronic system with a narrow bandwidth opening a way to exotic physics. A narrow band in a two-dimensional (2D) honeycomb lattice is particularly intriguing as combined with Dirac…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix…
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…
Group-5 transition metal ditellurides $M$Te$_2$ ($M$ = V, Nb, Ta) are unique CdI$_2$-type layered materials that exhibit peculiar quasi-one-dimensional intralayer superstructures, known as ribbon-chains and butterfly-like clusters of $M$…
We consider electrons on a honeycomb or triangular lattice doped to the saddle point of the bandstructure. We assume system parameters are such that spin density wave (SDW) order emerges below a temperature $T_N$ and investigate the nature…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…