Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)R30°–Cl, and Ni(111)(2×2)–K

Doll, K.

doi:10.1016/j.susc.2003.07.008

Cited by 20 publications

(22 citation statements)

References 64 publications

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“…We have calculated magnetic moments of the Ni electrodes and the obtained values for the first three layers in the unit of µ B are 0.632, 0.661, and 0.629 for (111) surface, and 0.743, 0.626, and 0.637 for (100) surface, which are in excellent agreement with those reported in the literature 39,40 with difference less than 2.5% compared to the values in Ref. 40.…”

supporting

confidence: 87%

Nonequilibrium spin injection in monolayer black phosphorus

Chen

Wang

et al. 2016

Phys. Chem. Chem. Phys.

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Monolayer black phosphorus (MBP) is an interesting emerging electronic material with a direct band gap and relatively high carrier mobility. In this work we report a theoretical investigation of nonequilibrium spin injection and spin-polarized quantum transport in MBP from ferromagnetic Ni contacts, in two-dimensional magnetic tunneling structures. We investigate physical properties of the spin injection efficiency, the tunnel magnetoresistance ratio, spin-polarized currents, charge currents and transmission coefficients as a function of external bias voltage, for two different device contact structures where MBP is contacted by Ni(111) and by Ni(100). While both structures are predicted to give respectable spin-polarized quantum transport, the Ni(100)/MBP/Ni(100) trilayer has the superior property where the spin injection and magnetoresistance ratio maintains almost a constant value against the bias voltage. The nonequilibrium quantum transport phenomenon is understood by analyzing the transmission spectrum at nonequilibrium. PACS numbers: 72.25.Mk, 73.43.Qt Two dimensional (2D) materials have received extensive investigations in recent years for possible applications in logic devices, photonic systems, solar cells, transparent substrates and perhaps most interestingly, flexible and wearable consumer electronics. 1 The thin layer of 2D material makes it a natural choice for producing flexible structures due to their out of plane flexibility. Many 2D materials have strong covalent bonds and diverse electronic structures -properties which are needed for reliable and durable applications.So far, several 2D materials have been fabricated successfully including the celebrated graphene, 2-5 various 2D transition-metal dichalcogenides, 6-8 and the monolayer black phosphorus (MBP). [9][10][11][12][13] In particular, as one of the newest members of 2D material family, MBP is very interesting in several aspects. First, different from transition-metal dichalcogenides, black phosphorus is made of a single atomic specie, phosphorus. Second, different from graphene, the phosphorus atoms in MBP are not all located in a plane but form a buckled hexagonal structure by covalence bonds and few-layer black phosphorus has an ideal direct bandgap, a property that is very important for optoelectronics. Third, MBP has an intrinsic band gap and graphene does not. Though lower than that of graphene, few-layer black phosphorus has respectable mobilities of ∼ 1000cm 2 V −1 s −1 as reported experimentally. 9 While the materials properties make MBP very interesting and potentially important for emerging flexible electronics, another critical issue is to achieve low power operation. In this regard, one notes that the energy scale of spin dynamics is typically many orders of magnitude smaller than that of charge dynamics, and low power electronics operation can thus be achieved in spintronics devices whose operation principle is based on spin dynamics. 14,15 Existing and well studied spintronic systems include magnetic random access memory...

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supporting

confidence: 87%

Nonequilibrium spin injection in monolayer black phosphorus

Chen

Wang

et al. 2016

Phys. Chem. Chem. Phys.

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“…The pseudopotential helps to reduce the computational effort, and, maybe even more important, offers the possibility to include scalar-relativistic effects. The Gaussian basis sets are: a [3s2p] basis set or a [4s3p] basis set for Li [10], [6s5p2d] basis sets for Cu [11] and Ni [6], a [4s3p2d] basis set together with a 19-valence electron pseudopotential for Ag [12], a [4s4p2d] basis set for Pt together with a 18-valence electron pseudopotential [13], and [5s4p1d] basis sets for Cl [11], and K [14]. k-point nets of the size 16 × 16 were used, and the smearing temperature was in the range between 0.001 E h and a maximum value of 0.01 E h , as described earlier [10,11,12,13,15].…”

Section: Methodsmentioning

confidence: 99%

“…In earlier calculations on nickel surfaces [6], without using ghost atoms, it had already been shown that varying the outermost diffuse exponent changed the work function strongly, but the other properties such as the geometry, relative energies of the adsorption sites or Mulliken populations were only weakly affected. As the relative energies of the various sites are very important, the relative energies with and without ghosts were computed, as a further test for the system Cl/Cu(111).…”

Section: Adsorbate Systemsmentioning

confidence: 99%

Calculation of the work function with a local basis set

Doll

2006

Surface Science

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Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all regions of space, which is apparently straightforward to achieve with plane wave basis sets, but more difficult with local basis sets. To overcome this, a relatively simple scheme is proposed to accurately compute the work function when a local basis set is used, by having some additional basis functions in the vacuum. Tests on various surfaces demonstrate that a very good agreement with experimental and other theoretical data can be achieved.

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“…substrate rumpling). This was done for the top site where this effect is expected to be most important [18,19]. This led however, to only a very small change in the binding energy and is thus negligible.…”

Section: Slab Modelmentioning

confidence: 99%

CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional

Doll

2004

Surface Science

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The adsorption of CO on the Pt(111) surface in a ( √ 3× √ 3) pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP functional gives the top site as the preferred site. This confirms results from cluster studies where it was suggested that the different splitting, dependent on the functional, between highest occupied and lowest unoccupied molecular orbital, could be the reason for this change of the adsorption site. This is supported by an analysis based on the projected density of states and the Mulliken population.

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Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)R30°–Cl, and Ni(111)(2×2)–K

Cited by 20 publications

References 64 publications

Nonequilibrium spin injection in monolayer black phosphorus

Nonequilibrium spin injection in monolayer black phosphorus

Calculation of the work function with a local basis set

CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional

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