Related papers: A metallic CrS$_2$ phase bridging the gap between …
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Recently, we report the direct observation, under ambient conditions, of Na2Cl and Na3Cl as two-dimensional (2D) Na-Cl crystals, together with regular NaCl, on reduced graphene oxide membranes and on the surfaces of natural graphite powders…
Chromium-based materials with complex lattice geometries provide an important platform for investigating correlated electronic and magnetic states. However, Cr-based compounds with unusual crystal geometries are still rarely reported. Here,…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
The synthesis and crystallography, magnetic susceptibility chi, magnetization M, specific heat Cp, in-plane electrical resistivity rho and in-plane magnetic penetration depth measurements are reported for single crystals of APd2As2 (A = Ca,…
Layered transition metal hydroxides (LTMHs) with transition metal centers sandwiched between layers of coordinating hydroxide anions have attracted considerable interest for their potential in developing clean energy sources and storage…
ThCr2Si2-type intermetallic compounds are known to exhibit superelasticity associated with structural transitions through lattice collapse and expansion. These transitions occur via the formation and breaking of Si-type bonds, respectively,…
Single crystal neutron diffraction is combined with synchrotron x-ray scattering to identify the different superlattice phases present in $Cs_{0.8}Fe_{1.6}Se_2$. A combination of single crystal refinements and first principles modelling are…
Polymorphic structures of transition-metal dichalcogenides (TMDs) host exotic electronic states, like charge density wave and superconductivity. However, the number of these structures is limited by crystal symmetries, which poses a…
Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional…
Recently, there has been a rapidly growing interest in two-dimensional (2D) transition metal chalcogenide monolayers (MLs) due to their unique magnetic and electronic properties. By using an evolutionary algorithm and first-principles…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio…
Transition metal dichalcogenides are a family of quasi-two-dimensional materials that display a high technological potential due to their wide range of electronic ground states, e.g., from superconducting to semiconducting, depending on the…
The crystal structures of the NaxCoO2 phases based on three-layer NaCoO2, with x=0.32, x=0.51, x=0.60, x=0.75 and x=0.92, determined by powder neutron diffraction, are reported. The structures have triangular CoO2 layers interleaved by…
Properties of layered superconductors can vary drastically when thinned down from bulk to monolayer, owing to the reduced dimensionality and weakened interlayer coupling. In transition metal dichalcogenides (TMDs), the inherent symmetry…
In a pressure-temperature (P-T) diagram for synthesizing IrTe2 compounds, the well-studied trigonal (H) phase with the CdI2-type structure is stable at low pressures. The superconducting cubic (C) phase can be synthesized under higher…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
Single-crystal carbon nanomaterials have led to great advances in nanotechnology. The first single-crystal carbon nanomaterial, fullerene, was fabricated in a zero-dimensional form. One-dimensional carbon nanotubes and two-dimensional…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…