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Phase competition underlies many remarkable and technologically important phenomena in transition metal oxides. Vanadium dioxide (VO2) exhibits a first-order metal-insulator transition (MIT) near room temperature, where conductivity is suppressed and the lattice changes from tetragonal to monoclinic on cooling. Ongoing attempts to explain this coupled(More)
Cubic scandium trifluoride (ScF3) has a large negative thermal expansion over a wide range of temperatures. Inelastic neutron scattering experiments were performed to study the temperature dependence of the lattice dynamics of ScF3 from 7 to 750 K. The measured phonon densities of states show a large anharmonic contribution with a thermal stiffening of(More)
Phonon densities of states (DOS) of ScF 3 with the cubic DO 9 structure were obtained from inelastic neutron scattering experiments, and from first-principles density functional theory calculations. The overall agreement between experiment and computation was good, so we present here some additional observations of calculated phonons. The radial(More)
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In this paper, some counter-examples are given to analyze deeply several common easily confused basic concepts and theories in unary function calculus. Through the examples, it can seen that we must truly understand the basic concepts of advanced mathematics. In order to learn higher mathematics better; it needs us to have a deep understanding about the(More)
AtomSim, a collection of interfaces for computational crystallography simulations , has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering functions,(More)
Inelastic neutron scattering and nuclear resonant inelastic x-ray scattering were used to measure phonon spectra of FeV as a B2 ordered compound and as a bcc solid solution. The two data sets were combined to give an accurate phonon density of states, and the phonon partial densities of states for V and Fe atoms. Contrary to the behavior of ordering alloys(More)
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