Optimal strictly localized basis sets for noble metal surfaces

García-Gil, Sandra; Garcı́a, Alberto; Lorente, Nicolás; Ordejón, Pablo

doi:10.1103/physrevb.79.075441

Cited by 109 publications

(128 citation statements)

References 46 publications

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“…14,44 These studies showed that the contribution of the inelastic processes tends to increase the total current in the former regime, which is in accordance with our LOIT approach where expression (43) has the same sign as its elastic counterpart (42). However, in those studies the AO basis employed was rather localized and therefore, as shown in Sec.…”

Section: B Iets Dependence On Tip-sample Distancesupporting

confidence: 82%

“…41,42 In our case, we always employ the so-called double-zeta polarized (DZP) basis set which is known to yield a rather accurate description of the valence states (we will not address here the parameters involved in the pseudopotential generation). However, we have found it highly relevant for the reliability of the entire formalism to employ very extended AOs for all surface and apex atoms.…”

Section: On Cumentioning

confidence: 99%

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Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data

2013

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We have developed an efficient and accurate formalism which allows the simulation at the ab initio level of inelastic electron tunneling spectroscopy data under a scanning tunneling microscope setup. It exploits fully the tunneling regime by carrying out the structural optimization and vibrational mode calculations for surface and tip independently. The most relevant interactions in the inelastic current are identified as the inelastic tunneling terms, which are taken into account up to lowest order, while all other inelastic contributions are neglected. As long as the system is under tunneling regime conditions and there is no physisorbed molecule on the surface or tip apex, this lowest order in inelastic tunneling (LOIT) approach reduces drastically the computational cost compared to related approaches while maintaining a good accuracy. Adopting the wide-band limit for both tip and surface further reduces calculation times significantly, and is shown to give similar results to when the full energy dependence of the Green's functions is taken into account. The LOIT is applied to the Cu(111) + CO system probed by a clean and a CO contaminated tip to find good agreement with previous works. Different parameters involved in the calculations such as basis sets, k sampling, tip-sample distance, or temperature, among others, are discussed in detail.

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Section: B Iets Dependence On Tip-sample Distancesupporting

confidence: 82%

Section: On Cumentioning

confidence: 99%

Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data

2013

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“…The NAOs confinement radii r c of the B, C, and N s (p) shells were set to 5.16 (6.30), 4.41 (5.38), and 3.97Å (4.73Å), respectively. For Ag, the confinement radii for the s (d) shells were set to 5.37Å (5.97Å), and an additional set of s-like diffuse functions (r c = 9.0Å) was added to the topmost layer basis set to account correctly for the electronic properties of the Ag(111) surface [35]. The graphene/Ag(111) (h-BN/Ag(111)) system was simulated by using a 27-layer symmetric Ag slab, with the graphene (h-BN) placed at both sides of the slab.…”

Section: Methodsmentioning

confidence: 99%

Comparative study of the interfaces of graphene and hexagonal boron nitride with silver

et al. 2016

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2016). Comparative study of the interfaces of graphene and hexagonal boron nitride with silver. Physical Review B, 94(15), [155431]. DOI: 10.1103/PhysRevB.94.155431 PHYSICAL REVIEW B 94, 155431 (2016 Comparative study of the interfaces of graphene and hexagonal boron nitride with silver Silver opens up interesting perspectives in the fabrication of complex systems based on heteroepitaxial layers after the growth of a silicene layer on its (111) face has been proposed. In this work we explore different synthesis methods of hexagonal boron nitride (h-BN) and graphene sheets on silver. The resulting layers have been examined by high-resolution scanning tunneling microscopy. A comparison of the interfacial electronic band structure upon growth of the distinct two-dimensional (2D) layers has been performed by scanning tunneling spectroscopy and complementary first-principle calculations. We demonstrate that the adsorption of the 2D layers has an effect on the binding energy of the Shockley state and the surface potential by lowering the local work function. These effects are larger in the case of graphene where the surface state of Ag (111) is depopulated due to charge transfer to the graphene. Furthermore, we show that the electronic properties of the h-BN/silver system can be tuned by employing different thicknesses of silver ranging from a few monolayers on Cu(111) to the single crystal Ag substrate.

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“…An Ag partial core density was included to accurately capture exchange-correlation interactions near the core region. [48][49][50] Exchange-correlation interactions were captured through the local density approximation (LDA) on a real space grid of 4 points per Bohr. To guarantee accurate representation of the Fermi surface, the Brillouin zone transverse to the direction of transport was sampled at 256 k x -points (see Fig.…”

Section: 39mentioning

confidence: 99%

Local fields in conductor surface electromigration: A first-principles study in the low-bias ballistic limit

et al. 2012

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Utilizing first-principles quantum transport calculations, we investigate the role of local fields in conductor surface electromigration. A nanometer thick Ag(100) thin film is adopted as our prototypical conductor, where we demonstrate the existence of intense local electric fields at atomic surface defects under an external bias. It is shown that such local fields can play an important role in driving surface electromigration and electrical breakdown. The intense fields originate from the relatively short (atomic-scale) screening lengths common to most elemental metals. This general short-range screening trend is established self-consistently within an intuitive picture of linear response electrostatics. The findings shed new light on the underlying physical origins of surface electromigration and point to the possibility of harnessing local fields to engineer electromigration at the nanoscale.

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Optimal strictly localized basis sets for noble metal surfaces

Cited by 109 publications

References 46 publications

Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data

Lowest order in inelastic tunneling approximation: Efficient scheme for simulation of inelastic electron tunneling data

Comparative study of the interfaces of graphene and hexagonal boron nitride with silver

Local fields in conductor surface electromigration: A first-principles study in the low-bias ballistic limit

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