Related papers: Ab initio density functional theory study of urani…
The density functional theory with generalized gradient approximation has been used to investigate the electronic structure of gadolinium pyrochlore A2Zr2O7 (A=Gd, Nd) ceramic synthesized in polycrystalline form by solid state reaction.…
This paper addresses the structural characterisation of a series of U/Fe, U/Co and U/Gd multilayers. X-ray reflectivity has been employed to investigate the layer thickness and roughness parameters along the growth direction and high-angle…
The gadolinium pyrochlores, Gd$_2B_2$O$_7$, are amongst the best realizations of antiferromagnetically coupled Heisenberg spins on a pyrochlore lattice. We present a magnetic characterization of Gd$_2$Pt$_2$O$_7$, a unique member of this…
The electron paramagnetic resonance is used to measure the single-ion anisotropy of Gd3+ ions in the pyrochlore structure of (Y{1-x}Gdx)2Ti2O7. A rather strong easy-plane type anisotropy is found. The anisotropy constant D is comparable to…
There are two discrepant experimental results on the magnetic ground state of Y$_{2}$Mn$_{2}$O$_{7}$, one study proposes a spin glass state, while another introduces the material as a ferromagnet. In this study, we attempt to resolve this…
Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random search technique, to identify the stable interstitial sites…
Polycrystalline Nd2Ru2O7 samples have been prepared and examined using a combination of structural, magnetic, and electrical and thermal transport studies. Analysis of synchrotron X-ray and neutron diffraction patterns suggests some site…
A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of structures, which differ in the types and concentrations of…
Low-temperature powder neutron diffraction measurements are performed in the ordered magnetic state of the pyrochlore antiferromagnet Gd2Sn2O7. Symmetry analysis of the diffraction data indicates that this compound has the ground state…
The crystal structure, phonon spectrum, and elastic constants of a series of rare-earth germanates (including yttrium germanate R2Ge2O7 (R = Tb-Lu, Y)) with a tetragonal structure have been ab initio calculated within the density functional…
The most recent parametrizations D1S, D1N and D1M of the Gogny energy density functional are used to describe fission in the isotopes $^{232-280}$ U. Fission paths, collective masses and zero point quantum corrections, obtained within the…
Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…
We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes disordered local moments and strong $f$-electron…
The surface accessibility of {\alpha}-bungarotoxin has been investigated by using Gd2L7, a newly designed paramagnetic NMR probe. Signal attenuations induced by Gd2L7 on {\alpha}-bungarotoxin C{\alpha}H peaks of 1H-13C HSQC spectra have…
The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) is investigated using \textit{ab initio} density functional theory (DFT) calculations. The relative stability of fluorite- and pyrochlore-like structures is studied through…
A2Ir2O7 iridates were proven to crystallise in the geometrically frustrated pyrochlore structure, which remains stable upon rare-earth cation substitution, temperature variation, and external pressure application. However, the change of…
ZrCo alloy is promising to substitute uranium for handling hydrogen isotope storage in thermonuclear reactor. The alloying substitution of Zr in ZrCo with Hf or Ti can enhance the ability of anti-disproportionation. In this work,…
The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and…
The rare earth pyrochlore material Gd2Ti2O7 is considered to be an ideal model frustrated Heisenberg antiferromagnet with additional dipolar interactions. For this system there are several untested theoretical predictions of the ground…
An adiabatic demagnetization process is studied in Gd2Ti2O7, a geometrically frustrated antiferromagnet on a pyrochlore lattice. In contrast to conventional paramagnetic salts, this compound can exhibit a temperature decrease by a factor of…