VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Wang, Vei; Xu, Nan; Liu, Jin‐Cheng; Tang, Gang; Geng, W. T.

doi:10.1016/j.cpc.2021.108033

Cited by 2,758 publications

(1,681 citation statements)

References 86 publications

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“…Spin-polarization was taken into account in all calculations, while dispersion interactions were treated using the D2 scheme of Grimme [88]. Graphical presentations were made using VASPKIT [89] and VESTA [90].…”

Section: Methodsmentioning

confidence: 99%

Self-Assembly and Magnetic Order of Bi-Molecular 2D Spin Lattices of M(II,III) Phthalocyanines on Au(111)

et al. 2021

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Single layer low-dimensional materials are presently of emerging interest, including in the context of magnetism. In the present report, on-surface supramolecular architecturing was further developed and employed to create surface supported two-dimensional binary spin arrays on atomically clean non-magnetic Au(111). By chemical programming of the modules, different checkerboards were produced combining phthalocyanines containing metals of different oxidation and spin states, diamagnetic zinc, and a metal-free ‘spacer’. In an in-depth, spectro-microscopy and theoretical account, we correlate the structure and the magnetic properties of these tunable systems and discuss the emergence of 2D Kondo magnetism from the spin-bearing components and via the physico-chemical bonding to the underlying substrate. The contributions of the individual elements, as well as the role of the electronic surface state in the bottom substrate, are discussed, also looking towards further in-depth investigations.

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Section: Methodsmentioning

confidence: 99%

Self-Assembly and Magnetic Order of Bi-Molecular 2D Spin Lattices of M(II,III) Phthalocyanines on Au(111)

et al. 2021

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“…Dipole correction was considered to reduce the error due to the asymmetry of the graphene/ZnSe interface along the Z-direction. The VASPKIT was used to do part of data post-processing (Wang et al, 2021).…”

Section: Methodsmentioning

confidence: 99%

Tunable Schottky Barrier and Interfacial Electronic Properties in Graphene/ZnSe Heterostructures

et al. 2021

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With a direct bandgap, two-dimensional (2D) ZnSe is a promising semiconductor material in photoelectric device fields. In this work, based on first-principles methods, we theoretically studied the modulation of the Schottky barrier height (SBH) by applying horizontal and vertical strains on graphene/ZnSe heterojunction. The results show that the inherent electronic properties of graphene and ZnSe monolayers are both well-conserved because of the weak van der Waals (vdW) forces between two sublayers. Under horizontal strain condition, the n(p)-type SBH decreases from 0.56 (1.62) eV to 0.21 (0.78) eV. By changing the interlayer distance in the range of 2.8 Å to 4.4 Å, the n(p)-type SBH decreases (increases) from 0.88 (0.98) eV to 0.21 (1.76) eV. These findings prove the SBH of the heterojunction to be tuned effectively, which is of great significance to optoelectronic devices, especially in graphene/ZnSe-based nano-electronic and optoelectronic devices.

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“…The structure was fully relaxed when the total force per atom was less than 1 × 10 –3 eV/Å, and the energy convergence was reached when the total energy difference per atom was smaller than 5 × 10 –6 eV. The open-source VASPKIT package ( Wang et al, 2021b ) was used to extract the calculation data. Maximally localized Wannier functions were constructed with the Wannier90 ( Mostofi et al, 2008 ; Mostofi et al, 2014 ) code to investigate the topological properties, and based on them, the surface states were calculated using the WANNIERTOOLS package ( Wu et al, 2018 ).…”

Section: Computational Methodologymentioning

confidence: 99%

Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi

Chang

Wang

et al. 2021

Front. Chem.

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Topological properties in metals or semimetals have sparked tremendous scientific interest in quantum chemistry because of their exotic surface state behavior. The current research focus is still on discovering ideal topological metal material candidates. We propose a ternary compound with a hexagonal crystal structure, BaAgBi, which was discovered to exhibit two Weyl nodal ring states around the Fermi energy level without the spin–orbit coupling (SOC) effect using theoretical calculations. When the SOC effect is considered, the topological phases transform into two Dirac nodal line states, and their locations also shift from the Weyl nodal rings. The surface states of both the Weyl nodal ring and Dirac nodal lines were calculated on the (001) surface projection using a tight-binding Hamiltonian, and clear drumhead states were observed, with large spatial distribution areas and wide energy variation ranges. These topological features in BaAgBi can be very beneficial for experimental detection, inspiring further experimental investigation.

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VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Cited by 2,758 publications

References 86 publications

Self-Assembly and Magnetic Order of Bi-Molecular 2D Spin Lattices of M(II,III) Phthalocyanines on Au(111)

Self-Assembly and Magnetic Order of Bi-Molecular 2D Spin Lattices of M(II,III) Phthalocyanines on Au(111)

Tunable Schottky Barrier and Interfacial Electronic Properties in Graphene/ZnSe Heterostructures

Computational Simulation of the Electronic State Transition in the Ternary Hexagonal Compound BaAgBi

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