Related papers: New ZrB$_2$ polymorphs: First-principles calculati…
In this work the excited energy levels, reduced transition probabilities, $B(E2)\uparrow$, intrinsic quadrupole moments and deformation parameters have been calculated for $^{62-68}$Zn isotopes with neutrons (N=32,34,36 and 38 ). Nushellx…
We studied the ground and excited states properties for Zr isotopes starting^M from proton to neutron drip-lines using the relativistic and non-relativistic mean field formalisms with BCS and Bogolyubov pairing. The celebrity NL3 and SLy4…
Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger…
We report synthesis and properties of superconducting Bi$_2$PdPt, a new member of Bi-Pd based compounds known for their simultaneous existence of topological surfaces states and superconductivity. It crystallizes in a hexagonal structure…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed…
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…
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,…
We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles…
We present calculations of ground state properties of spherical, doubly closed-shell nuclei from $^{16}$O to $^{208}$Pb employing the techniques of many-body perturbation theory using a separable density dependent monopole interaction. The…
First-principles density functional theory (DFT) oxygen chemical shift tensors were calculated for A(B,B$^{\prime}$)O$_3$ perovskite alloys Pb(Zr$_{1/2}$Ti$_{1/2}$)O$_3$ (PZT) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$ (PMN). Quantum chemistry…
Lead zirconate titanate (PbZr1-xTixO3, PZT) exhibits excellent piezoelectric properties in the morphotropic phase boundary (MPB) region of its temperature-composition phase diagram. However, the microscopic origin of its high piezoelectric…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…
We report on the synthesis and on basic superconducting properties of a completely new Mo_2Re_3B ternary boride. The crystal structure of the Mo_2Re_3B compound is characterised by Pmmm space group and the cell parameters: a=11.626 A,…
The second Born corrections to the electrical and thermal conductivities are calculated for the dense matter in the liquid metal phase for various elemental compositions of astrophysical importance. Inclusion up to the second Born…
We report on syntheses and electron transport properties of polycrystalline samples of diborides (AB2) with different transition metals atoms (A=Zr,Nb,Ta). The temperature dependence of resistivity, \rho(T), and ac susceptibility of these…
We report the electronic structure, synthesis, and measurements of the magnetic, transport, and thermal properties of the polycrystalline noncentrosymmetric compound Re$_{6}$Zr. We observed a bulk superconducting transition at temperature…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
Topological phases have attracted much interest in recent years. While there are a number of three-dimensional materials exhibiting topological properties, there are relatively few two-dimensional examples aside from the well-known quantum…