Related papers: Polymorphism and metastability in NbN: Structural …
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens…
Short-range lattice superstructures have been studied with high-energy x-ray diffuse scattering in underdoped, optimally doped, and overdoped $\rm (Y,Ca)Ba_2 Cu_3 O_{6+x}$. A new four-unit-cell superstructure was observed in compounds with…
High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and…
We have performed temperature (T) - dependent laser-photoemission spectroscopy of antiferromagnetic (AF) superconductor ErNi2B2C to study the electronic-structure evolution reflecting the interplay between antiferromagnetism and…
This paper discusses the synthesis, characterization, and comprehensive study of Ba-122 single crystals with various substitutions and various $T_c$. The paper uses five complementary techniques to obtain a self-consistent set of data on…
Several theoretical analyses of the two superconducting energy gaps of magnesium diboride, $\Delta_\pi$ and $\Delta_\sigma$, predict substructures within each energy gap, rather than two pure numbers. Recent experiments have revealed…
Quantum materials with non-trivial band topology and bulk superconductivity are considered superior materials to realize topological superconductivity. In this regard, we report detailed Density Functional Theory (DFT) calculations and Z2…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
We have fabricated 5 nm ultra-thin NbN nanowires that form a dense and regular array in the linear channels of mesoporous SBA-15 silica substrates. Bulk NbN is a well-known classical superconductor with Tc of 16 K. We show that, by being…
Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…
Neutron diffraction has been used to study the lattice and magnetic structures of the insulating and superconducting Rb$_y$Fe$_{1.6+x}$Se$_2$. For the insulating Rb$_{y}$Fe$_{1.6+x}$Se$_2$, neutron polarization analysis and single crystal…
First principles investigations of the high temperature superconducting system Ba$_2$CuO$_{3+\delta}$, recently discovered at $\delta\approx0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
The energy spectrum of the $^{12}C$ nucleus with $(J^{\pi}, T)=(0^+,0)$ and $(2^+,0)$ is investigated in the framework of the multicluster dynamical model by using a deep $\alpha \alpha$-potential with forbidden states in the S and D waves.…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
A phenomenological theory is suggested to explain the experimentally discovered "paramagnetic peculiarity" and the unconventional change of the energetic state of a layers of high T_{c} of Y-Ba-Cu-O in the vicinity of the phase transition.…
A new Laves phase superconductor NbBe2, prototype with MgCu2, having maximum Tc ~2.6 K has been reported very recently. Based on first-principle calculations, we systematically study the structural, elastic, mechanical, electronic, thermal…
In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…