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The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x=0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
The investigation of Zn substitution in MgB2 polycrystalline samples shows that about 0.1 Zn can be substituted in the structure of Mg deficient samples while it can not be substituted in stoichiometric MgB2. As a result of the isovalent Zn…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
We report the synthesis, magnetic susceptibility and crystal structure analysis for NbB2+x (x = 0.0 to 1.0) samples. The study facilitates in finding a correlation among the lattice parameters, chemical composition and the superconducting…
We introduce transition metal-dichalcogenide (TMD) nanostructures as a promising platform for the realisation of structural colours. Processing of semianalytically calculated reflectance spectra of TMD nanosphere arrays shows a wide range…
The effect of doping MgB2 with carbon nanotubes on transition temperature, lattice parameters, critical current density and flux pinning was studied for MgB2-xCx with x = 0, 0.05, 0.1, 0.2 and 0.3. The carbon substitution for B was found to…
In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…
We propose three transition-metal adatom systems on 3C-SiC(111) surfaces as a versatile platform to realize massless Dirac fermions and flat bands with strong electronic correlations. Using density functional theory combined with the…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
The change of bonding status, typically occurring only in chemical processes, could dramatically alter the material properties. Here, we show that a tunable breaking and forming of a diatomic bond can be achieved through physical means,…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
We investigate the amorphous structure, chemical bonding, and electrical properties of magnetron sputtered Fe1-xCx (0.21<x<0.72) thin films. X-ray, electron diffraction and transmission electron microscopy show that the Fe1-xCx films are…
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…
The magnetization (M) as a function of temperature (T) from 2 to 300 K and in-plane field (H) up to 1 kOe, room temperature easy and hard direction in-plane field hysteresis loops for fields between -100 and +100 Oe, and 10 GHz…
Magnetization, susceptibility, specific heat, resistivity, neutron and x-ray diffraction have been used to characterize the properties of single crystalline CaFe2-xNixAs2 as a function of Ni doping for x varying from 0 to 0.1. The combined…
Unlike conventional two-dimensional (2D) semiconductor superlattices, moir\'{e} patterns in 2D materials are flexible and their electronic, magnetic, optical, and mechanical properties depend on their topography. Within a…
We use a combination of variable-temperature / variable-pressure neutron powder diffraction, variable-pressure inelastic neutron scattering, and quantum chemical calculations to interrogate the behaviour of the negative thermal expansion…