相关论文: Potential super-hard Osmium di-nitride with fluori…

The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…

We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…

The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…

We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…

Based on first-principles FLAPW-GGA calculations, we have investigated the electronic structure of newly synthesized novel superconductors LaONiBi and LaOCuBi, the first bismuth-containing compounds from the family of quaternary…

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…

In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…

Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…

Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…

The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…

First-principles calculations of the electronic structure of members of the $R$NiC$_2$ series are presented, and their Fermi surfaces investigated for nesting propensities which might be linked to the charge-density waves exhibited by…

The iron arsenide RbFe_2As_2 with the ThCr_2Si_2-type structure is found to be a bulk superconductor with T_c=2.6 K. The onset of diamagnetism was used to estimate the upper critical field H_c2(T), resulting in dH_c2/dT=-1.4 T/K and an…

With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…

The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…

Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…

The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…

Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…

At ambient pressure, bulk 2H-NbS$_2$ displays no charge density wave instability at odds with the isostructural and isoelectronic compounds 2H-NbSe$_2$, 2H-TaS$_2$ and 2H-TaSe$_2$, and in disagreement with harmonic calculations.…

Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…

Structural and mechanical properties of B12-based orthorhombic metal carboborides are studied on the basis of first principle DFT approach. The simulations predict the existence of a new family of phases of the composition MeC2B12 (Me=Mg,…