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Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
SrMoO4 was studied under compression up to 25 GPa by angle-dispersive x-ray diffraction. A phase transition was observed from the scheelite-structured ambient phase to a monoclinic fergusonite phase at 12.2(9) GPa with cell parameters a =…
The realization of green and economically friendly energy storage systems needs materials with outstanding properties. Future batteries based on Na as an abundant element take advantage of non-flammable ceramic electrolytes with very high…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
The interplay of charge, spin, and lattice degrees of freedom in matter leads to various forms of ordered states through phase transitions. An important subclass of these phenomena of complex materials is charge ordering (CO), mainly driven…
Controlled point-like disorder introduced by 2.5 MeV electron irradiation was used to probe the superconducting state of single crystals of \CaKx\ superconductor at $x = 0$ and 0.05 doping levels. Both compositions show an increase of the…
The electrodynamic properties of Ba(Fe$_{0.92}$Co$_{0.08})_2$As$_{2}$ and Ba(Fe$_{0.95}$Ni$_{0.05})_As$_{2}$ single crystals have been investigated by reflectivity measurements in a wide frequency range. In the metallic state, the optical…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
By tackling the challenge of extending transparent oxide semiconductors to Ge based oxides, we have found a not-yet-reported crystal structure, named $\beta$-SrGe$_2$O$_5$, which is composed of edge-sharing GeO$_6$ octahedra interconnected…
Exploration of new dielectrics with large capacitive coupling is an essential topic in modern electronics when conventional dielectrics suffer from the leakage issue near breakdown limit. To address this looming challenge, we demonstrate…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
The incompatibility between defect-tolerance and structural stability is a severe issue hindering the wide application of high-efficiency solar cells. Usually, covalent/polar semiconductors with prototype of Si/CdTe crystals exhibit great…
We have measured the Shubnikov-de Haas oscillations in high-mobility Si MOS structures over a wide range of the carrier densities n > 0.77x10^{11}/cm^2. This range includes the critical density n_c of the metal-insulator transition (2D MIT)…
$Fe_3O_4$ is a mixed-valence strongly correlated transition metal oxide which displays the intriguing metal to insulator Verwey transition. Here we investigate the electronic and magnetic structure of $Fe_3O_4$ by a unique combination of…
We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated…
Results of crystallographic refinement, the relationship between electron counts and structural stability, and magnetic characterization of YT$_x$Ge$_2$ (T= Cr, Mn, Fe, Co, and Ni) prepared using the arc melting method are presented. These…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…