Structural Properties and Magnetic Ground States of 100 Binary -Metal Oxides Studied by Hybrid Density Functional Methods.

-metal oxides play a crucial role in numerous technological applications and show a great variety of magnetic properties. We have systematically investigated the structural properties, magnetic ground states, and fundamental electronic properties of 100 binary -metal oxides using hybrid density functional methods and localized basis sets composed of Gaussian-type functions. The calculated properties are compared with experimental information in all cases where experimental data are available.

Negative thermal expansion of CuO studied by quasi-harmonic approximation and cubic force-constant method.

Cubic cuprous oxide, CuO, is characterized by a peculiar structural response to temperature: it shows a relatively large negative thermal expansion below 250 K, then followed by a positive thermal expansion at higher temperatures. The two branches of its thermal expansion (negative and positive) are almost perfectly symmetric at low temperatures, with the minimum of its lattice parameter at about 250 K and with the lattice parameter at 500 K almost coinciding with that at 0 K. We perform lattice-dynamical quantum-mechanical calculations to investigate the thermal expansion of CuO.

Thermoelectric Properties of p-Type CuO, CuO, and NiO from Hybrid Density Functional Theory.

The electronic transport coefficients of three Earth-abundant metal oxides CuO, CuO, and NiO were investigated using hybrid density functional theory (DFT). Hybrid DFT methods combined with local Gaussian-type basis sets enabled band structure studies on both non-magnetic and magnetic p-type metal oxides without empirical corrections. The CRYSTAL code was used for obtaining the wavefunction, and the transport properties were calculated with two different methodologies to benchmark their accuracy: a numerical approach as implemented in the BoltzTraP code and an analytical approach recently implemented in CRYSTAL17.

Lithium Aryloxide Thin Films with Guest-Induced Structural Transformation by ALD/MLD.

Crystalline Li-organic thin films are grown with the atomic/molecular layer deposition (ALD/MLD) technique from lithium hexamethyldisilazide and hydroquinone. The as-deposited films are found to undergo a reversible structural transformation upon exposure to ambient humid air. According to density functional theory calculations, the guest-induced transformation may be related to an unsaturated Li site in the crystal structure.

Synthesis, structure and photophysical properties of a highly luminescent terpyridine-diphenylacetylene hybrid fluorophore and its metal complexes.

A new fluorescent terpyridyl-diphenylacetylene hybrid fluorophore 4'-[4-{(4-methoxyphenyl)ethynyl}phenyl]-2,2':6',2''-terpyridine, L, was synthesized via Sonogashira cross-coupling of 4'-(4-bromophenyl)-2,2':6',2''-terpyridine and 4-ethynylanisole in the presence of Pd(PPh3)4/CuI as a catalyst. The solid state structure of L shows a trans arrangement of pyridine nitrogen atoms along the interannular bond in the terpyridine domain. Five transition metal complexes of L, {[FeL2](CF3SO3)2 (1), [ZnL2](ClO4)2 (2), [CdL2](ClO4)2 (3), [RuL2](PF6)2 (4), and PtMe3IL (5)}, have also been synthesized and characterized by spectroscopic methods and single crystal X-ray analysis.