Volker L. Deringer

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Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW) basis sets, and together with the projector augmented-wave (PAW) method, the latter have risen to one of the predominant standards in computational solid-state sciences. Despite their advantages, plane waves lack local information, which makes the(More)
Germanium dioxide (GeO2 ) takes two forms at ambient pressure: a thermodynamically stable rutile-type structure and a high-temperature quartz-type polymorph. Here, we investigate the phase stability at finite temperatures by ab initio phonon and thermochemical computations. We use gradient-corrected density-functional theory (PBE-GGA) and pay particular(More)
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection(More)
A family of alkali-metal guanidinates (M = Na-Cs) has been reported recently, representing all-nitrogen analogues of alkali bicarbonates and containing the elusive guanidinate monoanion CN3H4(-). Here, we describe the synthesis and characterisation of LiCN3H4 as the last representative of alkali guanidinates. Single crystals of LiCN3H4 were obtained using a(More)
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