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Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored…
The structure of a new member of the AxCoO2 x nH2O family (A=Li,Na,K) was determined by high-resolution synchrotron X-ray powder diffraction. Layered lithium cobalt oxide hydrate LixCoO2 x 2H2O crystallizes in a disordered monoclinic…
Birefringence ($\Delta n$) is the dependence of the refractive index of a material on the polarization of light travelling through it. Birefringent materials are used as polarizers, waveplates, and for novel light-matter coupling. While…
The magnetic moment per Co4+ of P2(gamma)-type NaxCoO2 in Curie-Weiss metal regime is revisited and examined under a newly proposed modification of the octahedral crystal electric field (CEF). The proposed model explains the origin of the…
The compound BaFe$_{2}$As$_{2}$ is the proptotypical example of the 122 family of high-$T_{c}$ Fe-based superconductors that crystallize in the ThCr$_{2}$Si$_{2}$ structure. Isostructural compounds can be formed by replacing Fe with another…
The relationship between vacancy ordering and magnetism in TlFe1.6Se2 has been investigated via single crystal neutron diffraction, nuclear forward scattering, and transmission electron microscopy. The examination of chemically and…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
The layered sodium cobalt oxide NaxCoO2 is studied by electron diffraction for a wide range of sodium contents, 0.15<x<0.75. An extensive series of ordered Na ion-Na vacancy superlattices is found beyond the simple hexagonal average…
We use ab initio spin-polarized density functional theory to study the magnetic order in a Kagom\'e-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like…
Fe$_{3}$Si/Ge(Fe,Si)/Fe$_{3}$Si thin film stacks were grown by a combination of molecular beam epitaxy and solid phase epitaxy (Ge on Fe$_{3}$Si). The stacks were analyzed using electron microscopy, electron diffraction, and synchrotron…
Until recently, spin-polarization in nonmagnetic materials was the exclusive territory of non- centrosymmetric structures. It was recently shown that a form of hidden spin polarization (named the Rashba-2 or R-2 effect) could exist in…
The ground states of Na$_x$CoO$_2$ ($0.0<x<1.0$) is studied by the LDA+Gutzwiller approach, where charge transfer and orbital fluctuations are all self-consistently treated {\it ab-initio}. In contrast to previous studies, which are…
Planetary engulfment events involve the chemical assimilation of a planet into a star's external layer. This can cause a change in the chemical pattern of the stellar atmosphere in a way that mirrors the composition of the rocky object…
The study of graphene, since its discovery around 2004, is possibly the largest and fastest growing field of research in material science, because of its exotic mechanical, thermal, electronic, optical and chemical properties. The studies…
With computer simulations of the hard sphere model, we examine in detail the microscopic pathway connecting the metastable melt to the emergence of crystalline clusters. In particular we will show that the nucleation of the solid phase does…
The crystal structure of layered metal IrTe2 is determined using single-crystal x-ray diffraction. At T=220 K, it exhibits Ir and Te dimers forming a valence-bond crystal. Electronic structure calculations reveal an intriguing…
(1-x)PbMg1/3Nb2/3O3-(x)PbSc1/2Nb1/2O3 (PMN-PSN) solid solution crystals have been grown by the flux method in the whole concentration range. X-ray supercell reflections due to B-cation ordering were observed for as-grown crystals from the…
We present a CSO and BIMA molecular line survey of the dense, quiescent molecular environment ahead of HH2. The molecular gas is cold, 13 K, and moderately dense, 3x10^5 cm^-3. A total of 14 species has been detected (including different…
The nucleosynthesis of Be and B by spallation processes provides unique insight into the origin of cosmic rays. Namely, different spallation schemes predict sharply different trends for the growth of LiBeB abundances with respect to oxygen.…