相关论文: Synthesis, structure and properties of layered pho…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
Studies of polynitrogen phases are of great interest for fundamental science and for the design of novel high energy density materials. Laser heating of pure nitrogen at 140 GPa in a diamond anvil cell led to the synthesis of a polymeric…
We report measurements of the Fermi surface (FS) of the ternary phosphide SrFe$_2$P$_2$ using the de Haas-van Alphen effect. The calculated FS of this compound is very similar to SrFe$_2$As$_2$, the parent compound of the high temperature…
Analogous to cuprate high-Tc superconductors, a NiP-based compound system has several crystals in which the Ni-P layers have different stacking structures. Herein, the properties of BaNi2P2 are reported. BaNi2P2 has an infinite-layer…
Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal…
Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards,…
Two-dimensional (2D) transition metal nitrides have a wide prospect of applications in the fields of physics, chemistry, materials, etc. However, 2D transition metal nitrides with strong magnetism, especially high N$\rm \acute{e}$el…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
We present an experimental investigation of a new polymorphic 2D single layer of phosphorus on Ag(111). The atomically-resolved scanning tunneling microscopy (STM) images show a new 2D material composed of freely-floating phosphorus…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
Heat capacity, resistivity, and magnetic susceptibility measurements confirm bulk superconductivity in single crystals of BaIr$_2$P$_2$ (T$_c$=2.1K) and BaRh$_2$P$_2$ (T$_c$ = 1.0 K). These compounds form in the ThCr$_2$Si$_2$ (122)…
Hybrid materials, containing a 2D filler embedded in a polymeric matrix, are an interesting platform for several applications, because of the variety of properties that the filler can impart to the polymer matrix when dispersed at the…
The recent discovery of superconductivity in Sr-doped NdNiO$_2$, with a critical temperature of $10-15$ K suggests the possibility of a new family of nickel-based high-temperature superconductors (HTS). NdNiO$_{2}$ is the $n=\infty$ member…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
Multifunctional polymer composites with anisotropic properties are attracting interests as they fulfil the growing demand of multitasking materials. In this work, anisotropic polymer composites are fabricated by combining the layer-by-layer…
Layered bismuthides of the family ATM2Bi2 are showing very interesting structural and physical properties. Here, we report crystal growth and characterization of new ternary layered bismuthides: RbCd2Bi2, RbZn2Bi2 and KZn2Bi2. Single…
Polystyrene-based phosphorene nanocomposites were prepared by a solvent blending procedure allowing the embedding of black phosphorus (BP) nanoflakes in the polymer matrix. Raman spectroscopy, X Ray Diffraction and TEM microscopy were…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…