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Conformational tuning of magnetic interactions in coupled nanographenes
Phenalenyl (C₁₃H₉) is an open-shell spin-1/2 nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded... -
Ab initio modeling framework for Majorana transport in 2D materials: towards ...
We present an ab initio modeling framework to simulate Majorana transport in 2D semiconducting materials, paving the way for topological qubits based on 2D nanoribbons. By... -
Flat-band hybridization between f and d states near the Fermi energy of SmCoIn₅
We present high-quality angle-resolved photoemission (ARPES) and density functional theory calculations (DFT+U) of SmCoIn₅. We find broad agreement with previously published... -
Importance of surface oxygen vacancies for ultrafast hot carrier relaxation a...
Cu2O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at... -
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... -
Modeling the Ga/As binary system across temperatures and compositions from fi...
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid... -
Modeling the Ga/As binary system across temperatures and compositions from fi...
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid... -
Interplay of metallicity, ferroelectricity and layer charges in SmNiO₃/BaTiO₃...
Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization... -
Coherent energy exchange between carriers and phonons in Peierls-distorted bi...
In Peierls-distorted materials, photoexcitation leads to a strongly coupled transient response between structural and electronic degrees of freedom, always measured... -
Extensive benchmarking of DFT+U calculations for predicting band gaps
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and... -
Discovery of Ĉ₂ rotation anomaly in topological crystalline insulator SrPb
Topological crystalline insulators (TCIs) are insulating electronic states with nontrivial topology protected by crystalline symmetries. Recently, theory has proposed new... -
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... -
koopmans: an open-source package for accurately and efficiently predicting sp...
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional... -
On-surface synthesis of super-heptazethrene
Zethrenes are model diradicaloids with potential applications in spintronics and optoelectronics. Despite a rich chemistry in solution, on-surface synthesis of zethrenes has... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
One-shot approach for enforcing piecewise linearity on hybrid functionals: ap...
We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by... -
Theory of twin strengthening in fcc high entropy alloys
Twinning in fcc High Entropy Alloys (HEAs) has been implicated as a possible mechanism for hardening that enables enhanced ductility. Here, a theory for the twinning stress is... -
Semi-local and hybrid functional DFT data for thermalised snapshots of polymo...
Structure prediction for molecular crystals is a longstanding challenge, as often minuscule free energy differences between polymorphs are sensitively affected by the... -
Light-induced renormalization of the Dirac quasiparticles in the nodal-line s...
In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near... -
High performance Wannier interpolation of Berry curvature and related quantit...
The article presents a series of methods that boost the speed of Wannier interpolation by several orders of magnitude, as well as their implementation in the WannierBerri code....
