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Even–odd conductance effect in graphene nanoribbons induced by edge functiona...
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of... -
Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag e...
In this record we provide data supporting our recent work on coupled spin states in armchair nanoribbons. Exact positioning of sublattice imbalanced nanostructures in graphene... -
Large-cavity coronoids with different inner and outer edge structures
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our... -
Edge disorder in bottom-up zigzag graphene nanoribbons: implications for magn...
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning... -
On-surface synthesis of π-conjugated ladder-type polymers comprising nonbenze...
In this record we provide data to support our recent findings related to the fabrication of π-conjugated ladder-type polymers comprising nonbenzenoid moieties. On-surface... -
Linear and quadratic magnetoresistance in the semimetal SiP2
Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it... -
Principles of isomer stability in small clusters
In this work we study isomers of several representative small clusters to find principles for their stability. Our conclusions about the principles underlying the structure of... -
Surface and interface effects in oxygen deficient SrMnO3 thin films grown on ...
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the... -
Hubbard-corrected density functional perturbation theory with ultrasoft pseud...
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Importance of intersite Hubbard interactions in β-MnO2: A first-principles DF...
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected... -
Gas transport across carbon nitride nanopores: a comparison of van der Waals ...
C2N is an ordered two-dimensional carbon nitride with a high density (1.7 × 10^14 cm−2) of 3.1 Å-sized nanopores, making it promising for high-flux gas sieving for... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Quantum electronic transport across ‘bite’ defects in graphene nanoribbons
On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons (GNRs) of controlled topologies and widths.... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Self-consistent Hubbard parameters from density-functional perturbation theor...
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected... -
On-surface synthesis of oligo(indenoindene)
In this record we provide data to support our recent work on the synthesis of oligo(indenoindene). Fully conjugated ladder polymers (CLP) possess unique optical and electronic... -
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag ...
In this record we provide data to support our recent findings for the magnetic properties of rhombus-shaped nanographenes. Nanographenes with zigzag edges are predicted to... -
Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction ...
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation...