Related papers: DFT study of La$_2$Ce$_2$O$_7$: disordered fluorit…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of ORR mechanisms on La$B$O$_3$ ($B$=Mn, Fe, Cr) surfaces by…
We use resonant and non-resonant X-ray diffraction measurements in combination with first-principles electronic structure calculations and Monte Carlo simulations to study the relationship between crystal structure and multiferroic orders…
Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. Here we report the structure, including oxygen and cation positions, of a…
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
In this study, an ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of…
The electronic structures of the heavy-fermion superconductor CeRh$_2$As$_2$ with the local inversion symmetry breaking and the reference material LaRh$_2$As$_2$ have been investigated by using experimental optical conductivity…
Examples of materials where an "order by disorder" mechanism is at play to select a particular ground state are scarce. It has recently been proposed, however, that the antiferromagnetic XY pyrochlore Er2Ti2O7, reveals a most convincing…
Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…
A comprehensive study of the structural properties of the heavily investigated rare-earth A2Ir2O7 series under extreme conditions is presented. The series is covered by studying iridates with A = Pr, Sm, Dy-Lu. Temperature- and…
We have investigated the structural, electronic, and magnetic properties of the pyrochlore iridates Eu2Ir2O7 and Pr2Ir2O7 using a combination of resonant elastic x-ray scattering, x-ray powder diffraction, and resonant inelastic x-ray…
The crystal structures and magnetic properties of three previously unreported A2B2F7 pyrochlore materials, NaSrMn2F7, NaCaFe2F7, and NaSrFe2F7 are presented. In these compounds, either S=2 Fe2+ or S=5/2 Mn2+ is on the B site, while…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…
By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…
The structures of the recently reported ordered perovskites SrLa(FeTi)O6 and BaLa(FeTi)O6 have been revisited using Rietveld analysis of the powder x-ray diffraction data. Our studies clearly show that earlier authors have incorrectly…
We have investigated the physical properties of a pyrochlore hafnate Nd2Hf2O7 using ac magnetic susceptibility \chi_ac(T), dc magnetic susceptibility \chi(T), isothermal magnetization M(H) and heat capacity C_p(T) measurements, and…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
Magnetic ordering in the geometrically frustrated magnetic oxide spinels MgCr_2O_4 and ZnCr_2O_4 is accompanied by a structural change that helps relieve the frustration. Analysis of high-resolution synchrotron X-ray scattering reveals that…
We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…