Influence of vanadium spin-polarization on the dissolution of hydrogen in vanadium

Dziekan, Thomas; Meded, Velimir; Mirbt, Susanne; Shallcross, S.; Hjörvarsson, Bjørgvin; Zahn, Peter

doi:10.1103/physrevb.79.012402

Cited by 2 publications

(3 citation statements)

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“…The structural arguments used with X = Cr and Mn are not valid with X = Fe, and other explanations are to be found. It is worth to mention a recent theoretical work by Dziekan et al, 15 who followed the evolution of the H dissolution energy in the V layers of a Fe/V SL system. By applying a uniform magnetic moment to the V layers, they observed an increase in the dissolution energy of H. In the present case, magnetism could not be invoked to explain the higher stability of the O1 interstitial site.…”

Section: B H Loading In the Doped V Filmmentioning

confidence: 99%

“…14 Another aspect of the relation between H absorption, lattice distortion, and changes in the magnetic properties of these systems was discussed in a recent theoretical study. 15,16 It was demonstrated that if a magnetic moment as high as 1.1 B is artificially induced on V, then the H dissolution is favored. 15 Moreover, it has been clearly stated that the H insertion ͑necessarily accompanied by a volume expansion͒ is more favorable when the shear modulus of the material is low.…”

Section: Introductionmentioning

confidence: 98%

“…15,16 It was demonstrated that if a magnetic moment as high as 1.1 B is artificially induced on V, then the H dissolution is favored. 15 Moreover, it has been clearly stated that the H insertion ͑necessarily accompanied by a volume expansion͒ is more favorable when the shear modulus of the material is low. 16 Elements such as Ti, Ca, and Mg are suggested, as they exhibit low shear modulus and low H bond enthalpy.…”

Section: Introductionmentioning

confidence: 98%

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Ab initiostudy of hydrogen insertion in ultrathin transition metal doped V films: Structural and electronic properties

2010

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We investigate the insertion of hydrogen in ultrathin V films with three monolayers in which we consider a substitutional doping impurity of Ca, Sc, Ti, V, Cr, Mn, and Fe. Calculations are conducted within the densityfunctional theory, as implemented in the SIESTA code, to analyze the impact of the different doping impurities on the structural shape and, in particular, on the different local environments available for hydrogen insertion, as well as on the electronic structure. The impurities located on the left side of vanadium in the periodic table induce a volume expansion in their neighborhood while elements located on the right side induce a contraction. The embedding energy of the H atom indicates that the impurities at the left act as trapping centers. In general, H prefers tetrahedral interstitial sites in the presence of substitutional impurities at the left of vanadium, whereas octahedral interstitial sites are favored when the substitutional element is at the right. In addition, an increase in the density of states is obtained at the Fermi level when H sits on a tetrahedral site. This H effect can be related with experimental observations of transport properties. Finally, a bonding state is obtained at an energy position that depends on both the substitutional impurity and the symmetry of the interstitial site.

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Section: B H Loading In the Doped V Filmmentioning

confidence: 99%