Related papers: Stabilizing the Tb-based 214 cuprate by partial Pd…
The solid solution $0.5Ba(Ti_{0.8}Zr_{0.2})O_3$-$0.5(Ba_{0.7}Ca_{0.3})TiO_3$ (BCZT) has become a promising member of the lead-free piezoelectric materials because of its exceptionally high piezoelectric properties. In this study, we focus…
A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…
Cuprate superconductors have a universal tendency to form charge density-wave (CDW) order which competes with superconductivity and is strongest at a doping $p \simeq 0.12$. Here we show that in the archetypal cuprate…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
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…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
An antiferromagnetic ordering in Pb3TeCo3V2O14 takes place through formation of short range correlation regime with T* ~ 10.5 K and succession of second order phase transition at TN1 = 8.9 K and first order phase transition at TN2 = 6.3 K.…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO$_2$ layers and those of the intermediate layers. The large c axis for these materials…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…
We report a comparative high-pressure study of two fluorite-type rare-earth oxides with increasing configurational entropy, (CePr)O$_{2-{\delta}}$ and (CePrLa)O$_{2-{\delta}}$. Synchrotron-based powder X-ray diffraction and Raman…
A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a new critical charge-transfer pair for superconductivity, it…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
To show an optimization method of element substitution for cuprate superconductors, we investigate Fermi surface shape of TlR2A2Cu3O9 with R=La, Y, and A=Li, Na, K, Rb, Cs. We adopt the generalized gradient approximation in the…
First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…
Chemical substitution, combined with strain, allows the charge-transfer energy in hole-doped cuprates to be broadly tuned. We theoretically characterize the structural and electronic properties of the family of compounds $R_2$CuO$_2$S$_2$,…
The antiferrodistortive (AFD) phase transition for a pseudotetragonal composition of Pb(Zr0.530Ti0.470)O3 (PZT) doped with 6% Sr has been investigated using sound velocity (4 to 320K), high resolution synchrotron X-ray powder diffraction…
Bulk magnetic, X-ray and neutron diffraction measurements were performed on polycrystalline Tb14Ag51 in the temperature range from 1.5 K to room temperature. Its chemical Gd14Ag51 type structure corresponds to space group P6/m. Combined…
The recently discovered cuprate superconductor Ba$_2$CuO$_{3+\delta}$ exhibits a high $T_c\simeq73$K at $\delta\simeq0.2$. The polycrystal grown under high pressure has a structure similar to La$_2$CuO$_4$, but with dramatically different…
Radioactive decay of potassium (K), thorium (Th), and uranium (U) power the Earth's engine, with variations in 232Th/238U recording planetary differentiation, atmospheric oxidation, and biologically mediated processes. We report several…