Mobility and dynamics in the complex hydrides LiAlH4 and LiBH4
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We have investigated the infrared spectra of the quarter-filled charge-ordered insulators delta-(EDT-TTF-CONMe2)(2)X (X=AsF6, Br) along all three crystallographic directions in the temperature range from 300 to 10 K. DFT-assisted normal mode analysis of th ...
LiBH4 contains 18.5 wt% hydrogen and undergoes a structural phase transition (orthorhombic → hexagonal) at 381 K which is associated with a large increase in hydrogen and lithium solid-state mobility. We investigated the hydrogen dynamics in the low temper ...
This thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled ...
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be ...
We report electron spin resonance (ESR), Raman scattering, and interband absorption measurements of the multiferroic FeTe2O5Br with two successive magnetic transitions at T-N1 = 11.0 K and T-N2 = 10.5 K. ESR measurements show all characteristics of a low-d ...
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical ...
We present a study of the model spin-glass LiHo0.5Er0.5F4 using simultaneous ac susceptibility, magnetization, and magnetocaloric effect measurements along with small angle neutron scattering ( SANS) at sub-Kelvin temperatures. All measured bulk quantities ...
We study the ligand-field splittings and magnetic properties of three Er-III single-ion magnets which differ in the peripheral ligand sphere but exhibit similar first coordination spheres by inelastic neutron scattering (INS) and SQUID magnetometry. The IN ...
Lithiumborohydride (LiBH4) contains 18.5 wt % hydrogen and exhibits a structural phase transition (orthorhombic→ hexagonal) at 381 K, which is associated with a large increase in hydrogen and lithium mobility in the solid. Confining metal hydrides in a nan ...