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Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Strong electron correlations in rare earth hexaborides can give rise to a variety of interesting phenomena like ferromagnetism, Kondo hybridization, mixed valence, superconductivity and possibly topological characteristics. The theoretical…
Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride…
Moir\'e superlattice of twisted hexagonal boron nitride (hBN) has emerged as an advanced atomically thin van der Waals interfacial ferroelectricity platform. Nanoscale periodic ferroelectric moir\'e domains with out-of-plane potentials in…
Atom manipulation by scanning tunneling microscopy was used to construct quantum dots on the InAs(111)A surface. Each dot comprised six ionized indium adatoms. The positively charged adatoms create a confining potential acting on…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
A cornerstone of advanced materials design is establishing a framework for assembling nanoparticle superstructures with tailored symmetries. A longstanding challenge has been assembling diamond-like superstructures for photonic devices.…
Protected surface states arising from non-trivial bandstructure topology in semimetals can potentially enable new device functionalities in compute, memory, interconnect, sensing, and communication. This necessitates a fundamental…
Universal quantum computers promise to solve computational problems that are beyond the capabilities of known classical algorithms. To realize such quantum hardware on a superconducting material platform, a vast number of physical qubits…
It has long been thought that strongly correlated systems are adiabatically connected to their noninteracting counterpart. Recent developments have highlighted the fallacy of this traditional notion in a variety of settings. Here we use a…
A grand challenge of nanoscience is to master the control of structure and properties in order to go beyond present day functionality. The creation of nanostructures via atom manipulation by means of a scanning probe represents one of the…
The complete band representations (BRs) have been constructed in the work of topological quantum chemistry. Each BR is expressed by either a localized orbital at a Wyckoff site in real space, or by a set of irreducible representations in…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Recently, Rydberg atoms appeared as a viable alternative to the quantum gates built on atomic or molecular ions. The lifetimes of the circular Rydberg states can be in the millisecond range. That prevents inherent metastability of the…
Disklike molecules with aromatic cores spontaneously stack up in linear columns with high, one-dimensional charge carrier mobilities along the columnar axes making them prominent model systems for functional, self-organized matter. We show…
Significant effort has been expended in the search for materials with ultra-fast nonlinear-optical susceptibilities, but most fall far below the fundamental limits. This work applies a theoretical materials development program that has…
Compared to van der Waals moir\'e systems, molecular assembly has emerged as an exciting alternative platform for superlattice engineering via heterointegration. The electronic properties of the self-assembled square lattice monolayer…
Some of the most intriguing problems in solid state physics arise when the motion of one electron dramatically affects the motion of surrounding electrons. Traditionally, such highly-correlated electron systems have been studied mainly in…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…