633 citations · 1.5k across the 12 of their papers we have counts for
10 papers · 1 filter
Pyridyl-functionalized tripod molecules on Au(111): Interplay between H-bonding and metal coordination
Sajjan Mohammad, Neeta Bisht, Anjana Kannan +5
The self-assembly of pyridyl-functionalized triazine (T4PT) was studied on Au(111) using low-temperature scanning tunneling microscopy (STM) under ultra-high vacuum conditions comb…
Intrinsically patterned two-dimensional transition metal halides
Feifei Xiang, Neeta Bisht, Binbin Da +4
Patterning and defect engineering are key methods to tune 2D materials' properties. However, generating 2D periodic patterns of point defects in 2D materials has been elusive until…
The First Precise Determination of Graphene Functionalisation by in situ Raman Spectroscopy
Philipp Vecera, Julio C. Chacón-Torres, Thomas Pichler +7
We report, for the first time, a comprehensive study involving in situ Raman spectroscopy supported by quantum mechanical calculations to exactly monitor the covalent binding to gr…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Growth and Electronic Structure of Boron-Doped Graphene
J. Gebhardt, R. J. Koch, W. Zhao +7
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor…
Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
Markus Betzinger, Christoph Friedrich, Andreas Görling +1
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publica…
Exact-Exchange Spin-Current Density-Functional Theory
Stefan Rohra, Andreas Goerling
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the elec…
Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel
Yong-Hoon Kim, Andreas Goerling
Applying the novel exact-exchange (EXX) Kohn-Sham method within time-dependent density-functional theory, we obtained the optical absorption spectrum of bulk silicon in good agreem…
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
Yong-Hoon Kim, Andreas Goerling
We present an exact expression for the frequency-dependent Kohn-Sham exact-exchange (EXX) kernel for periodic insulators, which can be employed for the calculation of electronic re…
Optical excitations of Si by time-dependent density-functional theory based on the exact-exchange Kohn-Sham band structure
Yong-Hoon Kim, Martin Staedele, Andreas Goerling
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX…