Rare-earth nickelates RNiO$_2$ adopting an infinite-layer phase show superconductivity once La, Pr or Nd are substituted by a divalent cation. Either in the pristine doped form, these materials reported to adopt high symmetry, perfectly symmetric, P4/mmm tetragonal cell. Nevertheless, bulk compounds scarce, hindering full understanding of role chemical pressure strain on lattice distortions tha...

Abstract Calcium aluminotitanate (CaO–Al 2 O 3 –TiO ) ternary oxides are of fundamental interest in Materials as well Earth and environmental science, a key system for several industrial applications. As their properties at the atomic scale scarcely known, interionic interactions melts built from bottom up strategy consisting fitting first only Al , CaO TiO single oxide compounds separately wit...

A series of A(x)BO(3)-based oxides, (A1)(4)(A2)(2)(A3)(4)Nb(10)O(30) (A1 = Sr, Ba; A2 = Na, K; A3 = □) as deficient perovskites, ATiO(3) (A = Mg, Ca, Sr, Ba) as ideal perovskites are prepared by solid-state reaction method, and investigated as novel tunnel photocatalysts. The efficiency exhibits a high dependence on the cation filling in the respective tunnels of these compounds. Generally, low...

Rare-earth silicates are the current standard material for use as environmental barrier coatings SiC-based ceramic matrix composites hot-section components in gas-turbine engines. Expanding design space to all available rare-earth elements facilitate optimizing functionality requires an understanding of systematic trends RE2Si2O7 properties. In this work, we combine first-principles calculation...

Hexagonal ABO 3 oxides ( A, B = cation) are a class of rich materials for realizing novel quantum phenomena. Their hexagonal symmetry, oxygen trigonal bipyramid coordination, and quasi-two dimensional layering give rise to properties distinct from those the cubic perovskites. As bulk materials, most focus in this has been on rare-earth manganites, RMnO R rare earth); these display coupled ferro...