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The electronic structure of LiNiO$_2$, a promising Li-ion battery cathode material, has remained a challenge to understand due to its highly covalent yet correlated nature. Here we elucidate the electronic structure in LiNiO$_2$ and the…
A new iron-based superconductor (Ca,Pr)FeAs2 was discovered. Plate-like crystals of the new phase were obtained and crystal structure was investigated by single-crystal X-ray diffraction analysis. The structure was identified as the…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
In this paper we discuss the normal and superconducting state properties of two pnictide superconductors, LaOFeAs and LaONiAs, using Migdal-Eliashberg theory and density functional perturbation theory. For pure LaOFeAs, the calculated…
A new hight Tc Fe-based compound system, AFe2As2 with A = K, Cs, K/Sr and Cs/Sr has been found. Through electron-doping, Tc of the A = K and Cs compounds rises to ~37 K, and finally enter a spin-density-wave state (SDW) through further…
We have performed the first-principles electronic structure calculation for the novel superconductor Ca4Al2O6Fe2As2 which has the smallest a lattice parameter and the largest As height from the Fe plane among the Fe-As superconductors. We…
The recently discovered high-T$_c$ superconductor Ca$_{1-x}$La$_{x}$FeAs$_{2}$ is a unique compound not only because of its low symmetry crystal structure, but also because of its electronic structure which hosts Dirac-like metallic bands…
External pressure driven phase transitions of FeSe are predicted using \textit{ab initio} calculations. The calculations reveal that $\alpha$-FeSe takes transitions to NiAs-type, MnP-type, and CsCl-type FeSe. Transitions from NiAs-type to…
We report the first nitrogen-containing iron-pnictide superconductor ThFeAsN, which is synthesized by a solid-state reaction in an evacuated container. The compound crystallizes in a ZrCuSiAs-type structure with the space group P4/nmm and…
Since their discovery around a century ago, the structure and chemistry of the multi-functional half-Heusler semiconductors have been studied extensively as three component systems. The elemental groups constituting these ternary compounds…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
We investigate the role of ligand states in the electronic properties of CaFe2As2 using high-resolution hard x-ray photoemission spectroscopy (HAXPES) at different sample temperatures. Experimental results indicate that the binding energy…
The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…
We develop in detail a model of the charge order in NbSe$_2$ deriving from a strong electron-phonon coupling dependent on the ingoing and outgoing electron momenta as well as the electronic orbitals scattered between. Including both…
We provide a band structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on FeSe, assuming mean-field like s and/or d-wave orbital ordering at the structural transition. We show how…
The pairing mechanism in different classes of correlated materials, including iron based superconductors, is still under debate. For FeSe monolayers, uniform nematic fluctuations have been shown in a lattice Monte Carlo study to play a…
We investigate the electronic properties of the tetragonal FeS superconductor by using scanning tunneling microscope/spectroscopy. It is found that the typical tunneling spectrum on the top layer of sulfur can be nicely fitted with an…
The symmetry and structure of the superconducting gap in the Fe-based superconductors are the central issue for understanding these novel materials. So far the experimental data and theoretical models have been highly controversial. Some…
A review of the magnetism in the parent compounds of the iron-based superconductors is given based on the transmission Moessbauer spectroscopy of 57Fe and 151Eu. It was found that the 3d magnetism is of the itinerant character with varying…
We show using density functional calculations that quasi-one-dimensional K2Mo3As3, which is closely related to the K2Cr3As3 and has very similar superconducting properties, is not close to magnetism and has conventional s-wave…