Magnetic Anisotropy in GeMnTe - ab initio Calculations

Pentacoordinate Ni(II) complexes: preparation, magnetic measurements, and ab initio calculations of the magnetic anisotropy terms.

Two novel mononuclear five-coordinate nickel complexes with distorted square-pyramidal geometries are presented. They result from association of a tridentate "half-unit" ligand and 6,6'-dimethyl-2,2'-bipyridine according to a stepwise process that highlights the advantage of coordination chemistry in isolating an unstable tridentate ligand by nickel chelation. Their zero-field splittings (ZFS) ...

Ab Initio Calculations of Magnetic Properties of Wurtzite

In the semiconductors doped by the transition metals (TM) the half-metallic state can be observed. Such behavior leads to the interesting transport properties with carriers of the one type of spin. These materials are called diluted magnetic semiconductors (DMS) [1, 2] and are the new class of materials whose properties are important for applications in the new branch of technology called spint...

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Ab initio calculations of phonons in LiNbO3