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Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
After giving a concise overview of the current knowledge in the field of quantum mechanical bonding indicators for molecules and solids, we show how to obtain energy-resolved visualization ofExpand
Diversity of calcium oxalate crystals in Cactaceae
The occurrence of various types of calcium oxalate crystals was studied in 251 species and subspecies of Cactaceae to determine whether they are useful characters for Cactaceae systematics. Crystal...
Computational Chemistry of Solid State Materials
Even before interdisciplinary scientific research activities came into vogue, the solid state was already a field in which chemists, physicists, materials scientists, and engineers came together toExpand
Perovskite-related oxynitrides – Recent developments in synthesis, characterisation and investigations of physical properties
Abstract Since the first investigations of perovskite type oxynitrides with the generalised composition ABO3−xNx about twenty years ago, these compounds have become of growing interest. TheExpand
High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x
The high-pressure behavior of the hard material e-Fe3N1+x was studied up to 33 GPa with in situ X-ray diffraction experiments using diamond anvil cells in combination with synchrotron radiation asExpand
Unusual Mn-Mn spin coupling in the polar intermetallic compounds CaMn2Sb2 and SrMn2Sb2.
Temperature- and field-dependent dc- and ac-magnetization measurements suggest complex magnetic ordering of the Mn moments below ca. Expand
Oxide nitrides: From oxides to solids with mobile nitrogen ions
The possibility of fast nitrogen ion conduction in solids is reviewed. Promising electrolytes based on three different base compounds are in the focus of this contribution: Zirconium oxide nitrides,Expand
Thermodynamic assessment of the Mn–C system
Abstract The manganese–carbon system has been assessed by means of the CALPHAD method. There is a previous description of this system [W. Huang, Scand. J. Metall., 19 (1990) 26–32], but since then aExpand
The role of vacancies and local distortions in the design of new phase-change materials.
It is shown that the most stable crystalline phases with rocksalt-like structures are characterized by large vacancy concentrations and local distortions, which helps to design novel phase-change materials as evidenced by new experimental data. Expand
A stable compound of helium and sodium at high pressure.
It is shown that the presence of He atoms causes strong electron localization and makes this material insulating, and it is predicted that the existence of Na2HeO with a similar structure at pressures above 15 GPa is predicted. Expand