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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 covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator gives new, complementary evidence of covalent hydrogen···acceptor interactions in the molecular solid state.
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)