Related papers: New ZrB$_2$ polymorphs: First-principles calculati…
We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular…
The polar behavior of double perovskite (Bi,Pb)ZnNbO$_6$ and (Bi,Sr)ZnNbO$_6$ was investigated using first principles density functional calculations within the local density approximation. These materials have both $A$-site size disorder…
Using the Hartree-Fock-Bogoliubov (HFB) mean field theory in coordinate space, we investigate ground state properties of the sulfur isotopes from the line of stability up to the two-neutron dripline ($^{34-52}S$). In particular, we…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Polarized $\Lambda_b \to \Lambda \gamma$ decays at the Z pole are shown to be well suited for probing a large variety of New Physics effects. A new observable is proposed, the angular asymmetry between the $\Lambda_b$ spin and photon…
We predict three full Heusler compounds XInPd2 (X = Zr, Hf and Ti) to be potential candidates for type-II Dirac semimetals. The crystal symmetry of these compounds have appropriate chemical environment with a unique interplay of inversion,…
The discovery of MAX phase borides has added a new dimension for research in the materials science community. In this paper, a first-principles study of the newly known MAX phase borides Zr2AB2 (A = In, Tl) has been carried out. The…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
We construct first examples of discrete geometrically finite subgroups of PU(2,1) which contain parabolic elements, and are isomorphic to surface groups.
First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
The Zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our…
Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally…
The symmetry was examined using neutron diffraction method on Pb(Zn1/3Nb2/3)O3 -9%PbTiO3 (PZN/9PT) which has a composition at the morphotropic phase boundary (MPB) between Pb(Zn1/3Nb2/3)O3 and PbTiO3. The results were compared with those of…
A neutron powder diffraction study has been carried out on Pb(Zr0.52Ti0.48)O3 in order to resolve an ongoing controversy about the nature of the low-temperature structure of this strongly-piezoelectric and technologically-important…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
I summarize work done with Bamert, Burgess, Nardi and London in which we examine the effects of new physics on R_b. Our work facilitates the identification of such new physics in case the present two-sigma deviation of R_b from its Standard…
High-entropy materials often outperform their lower-entropy relatives in various aspects, such as thermal stability and fracture toughness. While there are extensive research activities in the field of high-entropy alloys, comparably little…
Theoretical evidence of the existence of 12 inequivalent Dirac cones at the vicinity of the Fermi energy in monolayered ZrB$_2$ is presented. Two-dimensional ZrB$_2$ is a mechanically stable d- and p-orbital compound exhibiting a unique…