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Electronic properties of the partially hydrogenated armchair carbon nanotubes
(Physical Review B: Condensed Matter and Materials Physics, 2011)
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong ...
Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)
(Physical Review B: Condensed Matter and Materials Physics, 2010)
By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. ...
Kondo insulator description of spin state transition in FeSb2
(Physical Review B: Condensed Matter and Materials Physics, 2005)
The thermal expansion and heat capacity of FeSb2 at ambient pressure agrees with a picture of a temperature induced spin state transition within the Fe t(2g) multiplet. However, high pressure powder diffraction data show ...