Nature and topology of the low-energy states in ZrTe5

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Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

In materials, certain approximated symmetry operations can exist in a lower-order approximation of the effective model but are good enough to influence the physical responses of the system, and these approximated symmetries were recently dubbed "quasisymme ...

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Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

There is a growing recognition that electronic band structure is a local property of materials and devices, and there is steep growth in capabilities to collect the relevant data. New photon sources, from small-laboratory-based lasers to free electron lase ...

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Two-dimensional flat-band systems have recently attracted considerable interest due to the rich physics unveiled by emergent phenomena and correlated electronic states at van Hove singularities. However, the difficulties in electrically detecting the flat- ...

Nature and topology of the low-energy states in ZrTe5

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koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Hierarchy of quasisymmetries and degeneracies in the CoSi family of chiral crystal materials

Murunskite - a new class of functional material

Automated mixing of maximally localized Wannier functions into target manifolds

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Transfer learning application of self-supervised learning in ARPES

Five-Membered Rings Create Off-Zero Modes in Nanographene

Electrical detection of the flat-band dispersion in van der Waals field-effect structures