Experimental and theoretical characterization of the Zn-Zn bond in [Zn2([eta]5-C5Me5)2]
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We have solved and refined the crystal structure of the orthorhombic gamma-phase of Ca(BD4)(2) by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same qualit ...
The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...
Applying a first-principles scheme to liquid GeSe4, we show that the charge-charge structure factor does not present any feature at the location of the first sharp diffraction peak (FSDP), despite a clear FSDP in the concentration-concentration structure f ...
We use thermal diffuse scattering of x rays to visualize the lens-shaped portions of the Fermi surface in metallic zinc. Our interpretation of the nature of the observed scattered intensity anomalies is supported by the incorporation of inelastic x-ray sca ...
The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential des ...
By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...
First-principles molecular dynamics simulations are carried out to study the structural properties of liquid GeSe2. We use a generalized gradient approximation for the exchange and correlation energy, which we find to improve significantly upon the local d ...
This paper presents a few examples of the application of electron back-scatter diffraction (EBSD) to solidification problems. For directionally solidified Al-Zn samples, this technique could reveal the change in dendrite growth directions from < 100 > to < ...
We discuss a novel approach to measure the electron phase-relaxation length and femtosecond lifetimes at surfaces. It relies on the study of the spatial decay of quantum interference patterns in the local density of states (LDOS) with the STM. The method h ...
The spin- and charge-density-wave order parameters of the itinerant antiferromagnet chromium are directly measured with nonresonant x-ray diffraction as the system is driven toward its quantum critical point with high pressure using a diamond anvil cell. T ...