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CaRuO3 is not a paramagnetic material
(Physical Review B: Condensed Matter and Materials Physics, 2000)
Magnetic studies of ceramic and single crystal CaRuO3 samples demonstrate that irreversibility appears in the zero-field-cooled field-cooled curves only when measured at low applied magnetic fields. A small hysteresis loop ...
Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5
(Physical Review B: Condensed Matter and Materials Physics, 1999)
The paramagnetic, spin-polarized, and local-density approximation LDA + U rotationally invariant, fully self-consistent linear muffin-tin orbital band structure for the second inorganic spin-Peierls vanadate alpha-NaV2O5 ...
Band picture of the spin-Peierls cuprate CuGeO3
(Physical Review B: Condensed Matter and Materials Physics, 1997)
The electronic structure for the cuprate CuGeO3 has been studied by the generalization of the local-density-approximation method for the systems with strong Coulomb correlations. The stable insulating antiferromagnetic ...
Influence of antiferromagnetic spin ordering on the far-infrared active optical phonon modes of alpha-MnSe
(Physical Review B: Condensed Matter and Materials Physics, 2008)
The effects of spin-phonon interaction and magnetic anisotropy on the temperature dependence of the infrared optical phonon modes in the antiferromagnetic alpha-MnSe are investigated by use of Greens function formalism ...
Metal-to-insulator transition and magnetic ordering in CaRu1-xCuxO3
(Physical Review B: Condensed Matter and Materials Physics, 2002)
CaRuO3 is a perovskite with an orthorhombic distortion, and is believed to be close to magnetic ordering. Magnetic studies of single-crystal and polycrystalline CaRu1-xCuxO3 (0less than or equal toxless than or equal to15 ...
Magnetism in nanoscale graphite flakes as seen via electron spin resonance
(Physical Review B: Condensed Matter and Materials Physics, 2012)
Magnetic properties of a large assembly of ultrathin graphitic particles obtained by heavy sonication of graphite powder dispersed in N-methylpyrrolidone were measured by electron-spin resonance (ESR). The ESR signal was ...
Structure and stability of small H clusters on graphene
(Physical Review B: Condensed Matter and Materials Physics, 2011)
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with ...
Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations
(Physical Review B: Condensed Matter and Materials Physics, 2008)
By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase ...
Atomic structure and spin magnetism of self-assembled Co nanowires on Pt(332)
(Physical Review B: Condensed Matter and Materials Physics, 2006)
Atomic structure and magnetic properties of monatomic cobalt wires self-assembled on a stepped Pt surface are studied using density-functional theory. Nucleation sites and the early stages of wire growth are obtained by ...
Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations
(Physical Review B: Condensed Matter and Materials Physics, 2009)
Using density-functional calculations, we investigate the possibility of ammonia synthesis at supported Fe nanoclusters along catalytic routes closely resembling those in biological nitrogen fixation. To achieve similar ...