All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA

Robles, Roberto; Izquierdo, J.L.; Vega, A.; Balbás, L. C.

doi:10.1103/physrevb.63.172406

Cited by 34 publications

(18 citation statements)

References 46 publications

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“…The 3p semicore states have been taken out from the cores of Ca, Sc, Ti, V, and Cr to achieve a more realistic description of the properties of the system. 30 In the case of V atoms, this has been shown on the one hand to considerably improve the description of the magnetic trends in semi-infinite systems 31,32 and on the other hand it improves the interatomic distance of the dimer. 19 We also note that the electronic configuration used to generate the Fe pseudopotential corresponds to an excited state ͑see Table II͒ because this pseudopotential is known to re- produce the correct spin state of Fe dimers.…”

Section: Theory and Computational Detailsmentioning

confidence: 96%

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: Theory and Computational Detailsmentioning

confidence: 96%

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

2010

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“…23 The ionic pseudopotentials were generated using the following electronic configurations: 3d 7 , 4s 1 , and 4p 0 for Fe and 3d 3 , 4s 2 , and 3p 6 for V. Notice that the semicore 3p states have been taken out of the V core ͑and considered explicitly in the basis͒ since this has been shown to considerably improve the description of the magnetic trends in semi-infinite V systems. 24,25 In addition, the insertion of this semicore states in the pseudopotential generation improved our evaluation of the V-V distance that has been found otherwise to be too short and physically inconsistent. The Fe pseudopotential was generated from an excited electronic configuration of the atom.…”

Section: Theoretical Model and Computational Detailsmentioning

confidence: 96%

Interplay between structure and magnetism in hydride iron-vanadium systems

2008

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The structural and electronic properties of dimers, bulk, and alloys of Fe and V upon loading with hydrogen have been investigated using the density-functional method Spanish Initiative for Electronic Simulation of Thousand of Atoms. We have calculated the hydrogen-induced modifications of both the geometrical structure and the magnetic properties, which have been found to be closely related to each other. The general trends derived from our results are in good agreement with those found in the experimental characterizations of hydrogen-loaded Fe/V multilayer systems. In particular, we have found that hydrogen prefers a V environment when inserted in the alloy systems at high concentration; it occupies octahedral positions leading to a strong anisotropic expansion of the lattice accompanied by an increase in the local Fe magnetic moments. We have found that the main trends obtained in the extended systems were already present in the most stable geometrical and spin isomers of the freestanding FeVH clusters.

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“…Moreover, significant discrepancies are reported in the literature between pseudopotential and all-electron calculated moments. The most outstanding case concerns the V(1 0 0) surface [45,46] where the results obtained with different pseudopotential methods on one hand and different all-electron calculations on the other hand yield largely different magnetic moments.…”

Section: Clean Mn/fe(1 0 0) Surfacementioning

confidence: 99%

Effect of oxygen on the magnetic coupling of a Mn thin film on Fe(001) substrate

et al. 2004

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All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA

Abstract: The spin-polarization at the V(001) surface has been studied by using different local (LSDA) and semilocal (GGA) approximations to the exchange-

Cited by 34 publications

References 46 publications

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

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

Interplay between structure and magnetism in hydride iron-vanadium systems

Effect of oxygen on the magnetic coupling of a Mn thin film on Fe(001) substrate

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