Related papers: Polymorphism and metastability in NbN: Structural …
The data of inelastic 16O+16O scattering to the lowest 2+ and 3- excited states of 16O have been measured at Elab = 250, 350, 480, 704 and 1120 MeV and analyzed consistently in the distorted wave Born approximation (DWBA), using the semi-…
We have investigated electronic structures and phonon spectra of newly discovered isostructural superconductors LaNiBN (T_c = 4.1 K) and LaPtBN (T_c = 6.7 K). We have found that their electronic structures are substantially…
We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used…
Ba2MnTeO6 was first characterised using X-ray diffraction and reported to show a small distortion1 from the idealised cubic perovskite which displays face-centred cubic arrangement of Mn2+. A recent report has asserted that this leads to a…
We report total energy calculations for different crystal structures of NaNbO$_3$ over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed both the local-density approximation (LDA) and the Wu-Cohen…
A recent experiment reported that robust superconductivity appears in NbTi alloys under ultrahigh pressures with an almost constant superconducting $T_c$ of ~19 K from 120 to 261.7 GPa [J. Guo et al., Adv. Mater. 31, 1807240 (2019)], which…
Materials with honeycomb lattice structures exhibit unique electronic properties arising from their distinctive atomic arrangements. Their weakly coupled nature facilitates modulation by external stimuli, which leads to a diverse range of…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures, available online, the convex hull of the formation…
A structural phase transformation in the CuO_2 planes of YBa_2Cu_3O_x has been observed at the onset of the overdoped regime, x=6.95. We have measured as a function of x the dimpling in the CuO_2 planes by EXAFS, and the O2,3 in-phase…
Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…
Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable…
The question on the dominant driving mechanism (displacive or order-disorder) at each structural phase transition of KNbO3 is investigated by means of molecular dynamics simulations. To this purpose, we first develop a shell model by…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…
We consider a general class of type-II superconductors which are described by N complex order parameters (OP), with an overall U(N) symmetry for the energy functional. In the lowest energy state, each OP adopts its own particular lattice…
Using density functional theory within the local density approximation we report a study of the electron-phonon coupling in NbC$_{1-x}$N$_x$ and NbN crystals in the rocksalt structure. The Fermi surface of these systems exhibits important…