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Altermagnetism, as an unconventional antiferromagnetism, exhibits collinear-compensated magnetic order in real space and spin-splitting band structure in reciprocal space. In this work, we propose a general approach to generating…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) is a versatile class of quantum materials of interest to various fields including, e.g., nanoelectronics, optical devices, and topological and correlated quantum matter. Tailoring…
The power and energy consumption of resistive switching devices can be lowered by reducing their active layer dimensions. Efforts to push this low-energy switching property to its limits have led to the investigation of active regions made…
Two-dimensional (2D) topological materials (TMs) have attracted tremendous attention due to the promise of revolutionary devices with non-dissipative electric or spin currents. Unfortunately, the scarcity of 2D TMs holds back the…
The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length and time scales. Many such materials feature inhomogeneous electronic properties with intricate…
The geometric dimensionality of a physical system significantly impacts its fundamental characteristics. While experiments are fundamentally limited to the maximum of three spatial dimensions, there is a growing interest in harnessing…
Spins in solid-state materials, molecules, and other chemical systems have the potential to impact the fields of quantum sensing, communication, simulation, and computing. In particular, color centers in diamond, such as negatively charged…
Quantum magnetometers based on spin defects in solids enable sensitive imaging of various magnetic phenomena, such as ferro- and antiferromagnetism, superconductivity, and current-induced fields. Existing protocols primarily focus on static…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
Detection and characterization of hidden defects, impurities, and damages in layered composites like Fibre laminates, e.g., Fibre Metal Laminates (FML), as well as in monolithic materials, e.g., aluminum die casting materials, is still a…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
Two-dimensional (2D) materials have received a lot of interest over the past decade. Especially van der Waals (vdW) 2D materials, such as transition metal dichalcogenides (TMDCs), and their heterostructures exhibit semiconducting properties…
Local magnetic impurities arising from atomic vacancies in two-dimensional (2D) nanosheets are predicted to have a profound effect on charge transport due to resonant scattering, and provide a handle for enhancing thermoelectric properties…
The unveiling of 2D van der Waals magnetism in 2017 ignited a surge of interest in low-dimensional magnetism. With dimensions reduced, research has delved into facile electric control of 2D magnetism, high-quality heterostructure design,…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, alloying strategies used for bulk metals in the last century…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry, ranging from total energy, magnetism, quantum correlation…
Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…