Related papers: Experimental and First principle calculation of Co…
With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 have a black appearance, which is remarkable for a hydride…
We investigate the existence and especially the linear stability of single and multiple-charge quantized vortex states of nonlinear Schroedinger equations in the presence of a periodic and a parabolic potential in two spatial dimensions.…
We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…
The bismuth-halide Bi$_4$I$_4$ undergoes a structural transition around $T_P\sim 300$K, which separates a high-temperature $\beta$ phase ($T>T_P$) from a low-temperature $\alpha$ phase ($T<T_P$). $\alpha$ and $\beta$ phases are suggested to…
The phase stability of the (Bi2)m(Bi2Te3)n natural superlattices has been investigated through the low temperature solid state synthesis of a number of new binary BixTe1-x compositions. Powder X-ray diffraction revealed that an infinitely…
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
MnMX (M = Co or Ni, X = Si or Ge) alloys, experiencing structural transformation between Ni2In-type hexagonal and TiNiSi-type orthorhombic phases, attract considerable attention due to their potential applications as room-temperature solid…
Using a standing light wave trap, a stable quasi-one-dimensional attractive dilute-gas Bose-Einstein condensate can be realized. In a mean-field approximation, this phenomenon is modeled by the cubic nonlinear Schr\"odinger equation with…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
We report a correlation between structural phase stability and magnetic properties of Co2FeO4 spinel oxide. We employed mechanical alloying and subsequent annealing to obtain the desired samples. The particle size of the samples changes…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We study the stability of the ordinary Landau Fermi liquid phase for interacting, spinless electrons. We require causality and demand that the Pauli principle be obeyed. We find a phase diagram determined by two parameters: the particle…
We study the phase ordering colloids suspended in a thermotropic nematic liquid crystal below the clearing point Tni and the resulting aggregated structure. Small (150nm) PMMA particles are dispersed in a classical liquid crystal matrix,…
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…