PubMed Health⌕ Search

Biomedical subjects

Jens Kortus

Publications and source records attributed to Jens Kortus.

7 recordsLinked to original sources
PubMed2006

Very strong ferromagnetic interaction in a new binuclear mu-methoxo-bridged Mn(III) complex: synthesis, crystal structure, magnetic properties, and DFT calculations.

New mononuclear [Mn(HL)3].2CHCl3 (H2L = 2-salicyloylhydrazono-1,3-dithiolane) and binuclear Mn2(mu-OCH3)2(HL)4 manganese (III) complexes have been synthesized and structurally characterized. The binuclear complex, described in this communication, displays very strong intramolecular ferromagnetic coupling (J = + 19.7 cm-1), which is confirmed by DFT calculations. The negative sign of the axial magnetic anisotropy parameter, which is crucial for a possible single molecule magnet behavior and for any future use of this complex in more complex extended architectures, is also unambiguously determined by careful fit of magnetization curves and by DFT calculations.

Journal Article↗
PubMed2005

Studies of an enneanuclear manganese single-molecule magnet.

The reaction of [Mn(3)O(O(2)CMe)(6)(py)(3)] with the tripodal ligand H(3)thme (1,1,1-tris(hydroxymethyl)ethane) affords the enneanuclear complex [Mn(9)O(7)(O(2)CCH(3))(11)(thme)(py)(3)(H(2)O)(2)] 1.1MeCN.1Et(2)O. The metallic skeleton of complex 1 comprises a series of 10 edge-sharing triangles that describes part of an idealized icosahedron. Variable temperature direct current (dc) magnetic susceptibility data collected in the 1.8-300 K temperature range and in fields up to 5.5 T were fitted to give a spin ground state of S = (17)/(2) with an axial zero-field splitting parameter D = -0.29 cm(-)(1). Ac susceptibility studies indicate frequency-dependent out-of-phase signals below 4 K and an effective barrier for the relaxation of the magnetization of U(eff) = 27 K. Magnetic measurements of single crystals of 1 at low temperature show time- and temperature-dependent hysteresis loops which contain steps at regular intervals of field. Inelastic neutron scattering (INS) studies on complex 1 confirm the S = (17)/(2) ground state and analysis of the INS transitions within the zero-field split ground state leads to determination of the axial anisotropy, D = -0.249 cm(-)(1), and the crystal field parameter, B(4)(0) = 7(4) x 10(-)(6) cm(-)(1). Frequency domain magnetic resonance spectroscopy (FDMRS) determined the same parameters as D = -0.247 cm(-)(1) and B(4)(0) = 4.6 x 10(-)(6) cm(-)(1). DFT calculations are fully consistent with the experimental findings of two Mn(II) and four Mn(III) ions "spin up" and three Mn(IV) ions "spin down" resulting in the S = (17)/(2) spin ground state of the molecule, with D = -0.23 cm(-)(1) and U = 26.2 K.

Journal Article↗
PubMed2005

Band filling and interband scattering effects in MgB2: carbon versus aluminum doping.

We argue, based on band structure calculations and the Eliashberg theory, that the observed decrease of T(c) of Al and C doped MgB2 samples can be understood mainly in terms of a band filling effect due to the electron doping by Al and C. A simple scaling of the electron-phonon coupling constant lambda by the variation of the density of states as a function of electron doping is sufficient to capture the experimentally observed behavior. Further, we also explain the long standing open question of the experimental observation of a nearly constant pi gap as a function of doping by a compensation of the effect of band filling and interband scattering. Both effects together generate a nearly constant pi gap and shift the merging point of both gaps to higher doping concentrations, resolving the discrepancy between experiment and theoretical predictions based on interband scattering only.

Journal Article↗
PubMed2004

Three-dimensional MgB2-type superconductivity in hole-doped diamond.

We substantiate by numerical and analytical calculations that the recently discovered superconductivity below 4 K in 3% boron-doped diamond is caused by electron-phonon coupling of the same type as in MgB2, albeit in three dimensions. Holes at the top of the zone-centered, degenerate sigma-bonding valence-band couple strongly to the optical bond-stretching modes. The increase from two to three dimensions reduces the mode softening crucial for T(c) reaching 40 K in MgB2. Even if diamond had the same bare coupling constant as MgB2, which could be achieved with 10% doping, T(c) would be only 25 K. Superconductivity above 1 K in Si (Ge) requires hole doping beyond 5% (10%).

Journal Article↗
PubMed2002

Fourth-order magnetic anisotropy and tunnel splittings in Mn(12) from spin-orbit-vibron interactions.

From density-functional-theory based methods, we calculate the vibrational spectrum of the Mn(12)O(12)(COOH)(16)(H(2)O)(4) molecular magnet. Calculated infrared intensities are in accord with experimental studies. There have been no ab initio attempts at determining which interactions account for the fourth-order anisotropy. We show that vibrationally induced distortions of the molecule contribute to the fourth-order anisotropy Hamiltonian and that the magnitude and sign of the effect (-6.2 K) is in good agreement with all experiments. Vibrationally induced tunnel splittings in isotopically pure and natural samples are predicted.

Journal Article↗