Related papers: Polymorphism and metastability in NbN: Structural …
Phonon spectra of the paraelectric phase, structure and distribution of polarization in the polar ground state, and energies of ferroelectrically and antiferroelectrically ordered phases were calculated for stress-free…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
We study the stability of the normal state in a mesoscopic NSN junction biased by a constant voltage V with respect to the formation of the superconducting order. Using the linearized time-dependent Ginzburg-Landau equation, we obtain the…
The effect of the next-nearest-neighbor (nnn) tunneling on the hard-core extended Bose-Hubbard model on square lattices is investigated. By means of the cluster mean-field theory, the ground-state phase diagrams are determined. When a…
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…
The generation of high magnetic fields requires materials with high electric conductivity and good strength properties. Cu/Nb composites are considered to be good candidates for this purpose. In this work we aim to predict, from theory, the…
Prior to the superconducting transition at Tc = 2.3 K, Mo3Sb7 undergoes a symmetry-lowering, cubic-to-tetragonal structural transition at Ts = 53 K. We have monitored the pressure dependence of these two transitions by measuring the…
Strain engineering has attracted significant attention in recent years due to its capability in tuning lattice and electronic structures of quantum materials. Using moderate uniaxial compressive strain, we induce structural phase separation…
The La-2125 type La2-xDyxCa2xBa2Cu4+2xOz (0.1 < x < 0.5; LDBO) compounds have been synthesized and studied for their structural and superconducting properties by room temperature neutron diffraction, high field dc magnetization, four-probe…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
Superconductivity, at 2-3 K, was observed in a novel phase of the ternary Li-Rh-B system. The structural phase exhibits a large noncentrosymmetric cubic unit cell with the a-parameter being within 1.208 \leq a \leq 1.215 nm. This phase is…
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
We employ the chemical fragment formalism to perform a targeted superconductor search in the Nb-Ru-B system, yielding the orthorhombic metal-rich boride NbRuB, which displays BCS-like superconductivity with a Tc = 3.1 K. NbRuB is derived…
This paper presents first principles calculations of paramagnetic cubic CrN$_x$ with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point…
The relativistic structure of the self-energy of a nucleon in nuclear matter is investigated including the imaginary and real components which arise from the terms of first and second order in the NN interaction. A parameterized form of…
The structure and physical properties of the Zr-stabilized, nonstoichiometric molybdenum diboride superconductor are reported. Good quality material of the diboride structure type can only be obtained by partial substitution of Zr for Mo,…
The current state of Quantum computing (QC) is extremely optimistic, and we are at a point where researchers have produced highly sophisticated quantum algorithms to address far reaching problems. However, it is equally apparent that the…