Related papers: Atomic displacements in the "charge-ice" pyrochlor…
In spinels ACr2O4 (A=Mg, Zn) realisation of the classical pyrochlore Heisenberg antiferromagnet model is complicated by a strong spin-lattice coupling: the extensive degeneracy of the ground state is lifted by a magneto-structural…
The crystal structure of the candidate topological superconductor Cu$_x$Bi$_2$Se$_3$ was studied by single-crystal neutron diffraction using samples obtained by inserting the Cu dopant electrochemically. Neither structural refinements nor…
We report an analysis of neutron diffraction from single crystals of the spin-liquid pyrochlore Tb2Ti2O7 under the application of magnetic fields along the crystallographic $[110]$ direction. Such a perturbation has been shown to destroy…
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and…
We use scattering theoretic methods to prove strong dynamical and exponential localization for one dimensional, continuum, Anderson-type models with singular distributions; in particular the case of a Bernoulli distribution is covered. The…
Nearest and higher neighbor distances as well as bond length distributions (static and thermal) of the In_xGa_(1-x)As (0<x<1) semiconductor alloys have been obtained from high real-space resolution atomic pair distribution functions (PDFs).…
Diffuse scattering around the (110) reciprocal lattice point has been investigated by elastic neutron scattering in the paraelectric and the relaxor phases of the disordered complex perovskite crystal-Pb(Zn1/3Nb2/3)O3(PZN). The appearance…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
Beta-decay properties of neutron-rich Ca, Ti, and Cr isotopes are studied within a deformed proton-neutron quasiparticle random-phase approximation. The underlying mean field is described self-consistently from deformed Skyrme Hartree-Fock…
Neutron scattering is a powerful probe of strongly correlated systems. It can directly detect common phenomena such as magnetic order, and can be used to determine the coupling between magnetic moments through measurements of the spin-wave…
The formation of a spin glass usually requires both structural disorder and frustrated magnetic interactions. Consequently, the origin of spin-glass behaviour in Y$_2$Mo$_2$O$_7$ $-$ in which magnetic Mo$^{4+}$ ions occupy a frustrated…
The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom.…
The two-dimensional polymer structure and lattice dynamics of the superionic conductor Li4 C60 are investigated by neutron diffraction and spectroscopy. The peculiar bonding architecture of this compound is definitely confirmed through the…
New monoclinic ($P2$/$c$) tungstates - a medium-entropy tungstate, (Mn,Ni,Cu,Zn)WO$_4$, and a high-entropy tungstate, (Mn,Co,Ni,Cu,Zn)WO$_4$ - were synthesized and characterized. Their phase purity and solid solution nature were confirmed…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
Structural disorder has been shown to enhance and modulate magnetic, electrical, dipolar, electrochemical, and mechanical properties of materials. However, the possibility of obtaining novel optical and optoelectronic properties from…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
We present neutron total scattering and density functional theory studies on quasi-one-dimensional superconducting K$_2$Cr$_3$As$_3$ revealing a frustrated structural instability. Our first principles calculations find a significant phonon…
The nature of Na ion distribution, diffusion path, and the spin structure of $P2$-type Na$_2$Ni$_2$TeO$_6$ with a Ni honeycomb network has been explored. The nuclear density distribution of Na ions reveals a 2D chiral pattern within Na…
Superconducting and structural phase transitions in a pyrochlore oxide Cd2Re2O7 are studied under high pressure by x-ray diffraction and electrical resistivity measurements. A rich P-T phase diagram is obtained, which contains at least two…