First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr; Vej-Hansen, Ulrik Grønbjerg; Lee, Maeng Eun; Ghosh, Tushar K.; Jónsson, Elvar Örn; Jónsson, Hannes; Stokbro, Kurt

doi:10.1103/physrevb.96.195309

Cited by 227 publications

(156 citation statements)

References 97 publications

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“…66 The PPS method is usually combined with ordinary PBE calculations. 19 The two main advantages of this PPS-PBE approach are that (1) for each semiconductor, the projector shifts can be fitted such that the DFTpredicted fundamental band gap and lattice parameters are both fairly accurate compared to measured ones, and (2) the PPS method does yield first-principles forces and stress, and therefore can be used for geometry optimization, unlike the DFT-1/2 and TB09 methods. Table IV shows that the PPS-PBE predicted equilibrium lattice parameters are only slightly overestimated, and the PPS-PBE band gaps are fairly close to experiments.…”

Section: Semiempirical Methodsmentioning

confidence: 99%

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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Smidstrup¹,

Markussen²,

Vancraeyveld³

et al. 2019

J. Phys.: Condens. Matter

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972

662

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QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.

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Section: Semiempirical Methodsmentioning

confidence: 99%

“…In this case, one can account, e.g., for the charge transfer from the near-surface region to the semi-infinite electrode, which acts as an electron reservoir. 19 • Dirichlet BCs for a device configuration. Twoprobe device simulations are in QuantumATK done using Dirichlet BCs at the left and right boundaries to the electrodes.…”

Section: Boundary Conditionsmentioning

confidence: 99%

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Smidstrup¹,

Markussen²,

Vancraeyveld³

et al. 2019

J. Phys.: Condens. Matter

Self Cite

972

662

View full text Add to dashboard Cite

show abstract

“…To obtain the transmission spectra of 1 – 3 , DFT and nonequilibrium Green's functions (NEGF) with a force tolerance of 0.05 eV/å, a mesh cutoff of 150 Ry, periodic boundary conditions with a 3 × 3 × 100 sampling, and an electronic temperature of 300 K were performed using the Atomistix Toolkit package (ATK, ver. 2017.2).…”

Section: Methodsmentioning

confidence: 99%

Revisit of trinickel metal string complexes [Ni₃L₄X₂] (L = dipyridylamido, diazaphenoxazine; X = NCS, CN) for quantum transport

Lin

Cheng

Liou

et al. 2019

J Chinese Chemical Soc

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Metal string complexes contain a linear metal‐atom chain in which the metal centers are coordinated by four equatorial and two axial ligands. With a variety of transition‐metal elements and ligands, the structural framework drives the flourishing of molecular design and properties. The one‐dimensional configuration makes the compounds suitable for the studies of quantum transport across molecular junctions. In this study, we report the conductance measurements and transmission spectra of three trinickel metal strings, [Ni3(dpa)4(NCS)2] (1), [Ni3(dzp)4(NCS)2] (2), and [Ni3(dpa)4(CN)2] (3) (Hdpa = dipyridylamine, Hdzp, diazaphenoxazine) in which 1 is a prototypical compound, dzp of 2 represents an equatorial ligand more rigid than dpa of 1, and ─CN is an axial ligand with a ligand‐field effect stronger than ─NCS of 1. Measurement results of molecular junctions for 1, 2, and 3 are 2.69, 3.24, and 17.4 MΩ, respectively. The highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gaps calculated by density functional theory in the gas phase for 1, 2, and 3 are about 2.65, 2.34, and 3.85 eV, respectively. Zero‐bias transmission spectra of 1–3 show that transmission peaks lie just above EFermi (the Fermi energy of the gold electrode), suggesting LUMO‐dominant transport pathways. The transmission peaks at EFermi are associated with LUMO+2 found in the gas phase. LUMOs in the free space are located at nearly 1 eV below EFermi. The shift of molecular orbitals from their isolated form and the alignment of LUMO+2 with the electrode Fermi level manifest the importance and significant of the electrodes' self‐energy on electron transport.

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“…By means of the DFT calculations, Song et al [2] obtained E g = 0.025 eV. In our work, the value E g = 0.051 eV is derived using the DFT method implemented in the QuantumATK software [7] (the method is described below).…”

Section: Introductionmentioning

confidence: 93%

Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principles calculations

Meftakhutdinov¹,

Sibatov²,

Kochaev³

2020

J. Phys.: Condens. Matter

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Recently synthesized two-dimensional graphene-like material referred to as graphenylene is a semiconductor with a narrow direct bandgap that holds great promise for nanoelectronic applications. The significant bandgap increase can be provided by the strain applied to graphenylene crystal lattice or by using nanoribbons instead of extended layers. In this paper, we present the systematic study of the electronic, optical and thermoelectric properties of graphenylene nanoribbons using calculations based on the density functional theory. Estimating the binding energies, we substantiate the stability of nanoribbons with zigzag and armchair edges passivated by hydrogen atoms. Electronic spectra indicate that all considered structures could be classified as direct bandgap semiconductors. The absorption coefficient, optical conductivity, and complex refractive index are calculated by means of the first-principles methods and the Kubo-Greenwood formula. It has been shown that graphenylene ribbons effectively absorb visible-range electromagnetic waves. Due to this absorption the conductivity is noticeably increased in this range. The transport coefficients and thermoelectric figure of merit are calculated by the nonequilibrium Green functions method. Summarizing the results, we discuss the possible use of graphenylene films and nanoribbons in nanoelectronic devices.

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First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Cited by 227 publications

References 97 publications

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Revisit of trinickel metal string complexes [Ni₃L₄X₂] (L = dipyridylamido, diazaphenoxazine; X = NCS, CN) for quantum transport

Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principles calculations

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First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

Cited by 227 publications

References 97 publications

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Revisit of trinickel metal string complexes [Ni3L4X2] (L = dipyridylamido, diazaphenoxazine; X = NCS, CN) for quantum transport

Graphenylene nanoribbons: electronic, optical and thermoelectric properties from first-principles calculations

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Product

Resources

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Revisit of trinickel metal string complexes [Ni₃L₄X₂] (L = dipyridylamido, diazaphenoxazine; X = NCS, CN) for quantum transport