Related papers: Polymorphism and metastability in NbN: Structural …
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
Noncentrosymmetric superconductors with $\alpha$-manganese structure has attracted much attention recently, after the discovery of time-reversal symmetry breaking in all the members of Re$_{6}$X (X = Ti, Hf, Zr) family. Similar to…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
In a recent paper Tettamanzi et al (2009 Nanotechnology \bf{20} 465302) describe the fabrication of superconducting Nb nanowires using a focused ion beam. They interpret their conductivity data in the framework of thermal and quantum phase…
The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Several experiments conducted over decades have revealed that the perovskite-structured BaCeO3 goes through a series of temperature-induced structural phase transitions. However, it has been frequently observed that the number of phases and…
To resolve the discrepancies of the superconducting order parameter in quasi-two-dimensional NbSe_2, comprehensive specific-heat measurements have been carried out. By analyzing both the zero-field and mixed-state data with magnetic fields…
We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, spin-orbit inteaction included, tight-binding…
The ionization energy theory is used to calculate the evolution of the resistivity and specific heat curves with respect to different doping elements in the recently discovered superconducting Pnictide materials. Subsequently, the…
The notion of spontaneous formation of an inhomogeneous superconducting state is at the heart of most theories attempting to understand the superconducting state in the presence of strong disorder. Using scanning tunneling spectroscopy and…
The electrical transport properties of [BaCuO_x]_2/[CaCuO_2]_n (CBCCO-2xn)underdoped high temperature superconducting superlattices grown by Pulsed Laser Deposition have been investigated. Starting from the optimally doped CBCCO-2x2…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
We present neutron total scattering and density functional theory studies on quasi-one-dimensional superconducting K$_2$Cr$_3$As$_3$ revealing a frustrated structural instability. Our first principles calculations find a significant phonon…
Results based on {\em ab initio} density functional calculations indicate a general graphitization tendency in ultrathin slabs of cubic diamond, boron nitride, and many other cubic structures including rocksalt. Whereas such compounds often…
The interplay between topological electronic structure and magnetism may result in intricate physics. In this work, we describe a case of rather peculiar coexistence or competition of several magnetic phases below a seemingly single…
Geometrical structure of matter at subnuclear densities is investigated in the presence of a degenerate gas of neutrinos as encountered in stellar collapse. The crystalline phases with spherical, cylindrical and planar nuclei as well as…
Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon…
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…