Related papers: Novel Tungsten Triboride
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
Despite great technological importance and many investigations, a material with measured hardness comparable to that of diamond or cubic boron nitride has yet to be identified. Combined theoretical and experimental investigations led to the…
We report the structural and magnetic characterizations of Ba3TeCo3P2O14, Pb3TeCo3P2O14, and Pb3TeCo3V2O14, compounds that are based on the mineral Dugganite, which is isostructural to Langasites. The magnetic part of the structure consists…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…
We calculate saturation curves for strange hadron matter using recently constructed baryon-baryon potentials which are constrained by SU(3) symmetry. All possible interaction channels within the baryon octet (consisting of $N$, $\Lambda$,…
The energy density is the prime parameter to define the deconfinement of quarks and gluons occurring in collisions of heavy ions. Recently, there is mounting evidence that many observables in proton-proton collisions behave in a manner very…
The X(3872) seems to be a loosely-bound hadronic molecule whose constituents are two charm mesons. A novel feature of this molecule is that the mass difference of the constituents is close to the mass of a lighter meson that can be…
Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases at the so-called magic angle. Interestingly, the role of a substrate on the electronic properties of TBG has…
A class of iridium hydrides, IrH_x (x=0.5, 1-4, 6), is calculated at ab-initio level using the DFT. A number of hydrides are predicted to stabilize in the excess hydrogen environment and upon compression. The threshold pressure for…
In the framework of strongly interacting dynamics for electroweak symmetry breaking, heavy composite particles may arise and cause observable effects, as they should couple strongly to the resulting Higgs boson and affect the signals that…
In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based on the evolutionary particle swarm structural search. tP-BN…
We report the synthesis and systematic studies of a new layered ternary telluride TaPdTe5 with quasi-one-dimensional PdTe2 chains. This compound crystalizes in a layered orthorhombic structure with space group Cmcm. Analysis of its curved…
We describe three previously unreported superconductors, BaPb3, Ba0.89Sr0.11Pb3 and Ba0.5Sr0.5Pb3. These three materials, together with SrPb3, form a distinctive isoelectronic family of intermetallic superconductors based on the stacking of…
Solid solutions of Sr1-xLaxPbO3 (x = 0, 0.05, 0.10, 0.15 and 0.20) were synthesized with the help of high pressure. Temperature (T) dependences of the resistivity r and differential thermoelectric power S were measured. All samples…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N, and Pt2Mo3N. We…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…