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The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic…
Planar semiconductor heterostructures offer versatile device designs and are promising candidates for scalable quantum computing. Notably, heterostructures based on strained germanium have been extensively studied in recent years, with…
High-entropy alloys (HEAs) and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical complexity makes direct density functional theory…
Quantum electronic devices at the single impurity level demand an understanding of the physical attributes of dopants at an unprecedented accuracy. Germanium-based technologies have been developed recently, creating a necessity to adapt the…
We theoretically investigated two kinds of density oscillations: the Friedel oscillation and collective excitation in the silicene and germanene within random phase approximation, and found that the tunable spin-valley coupled band…
The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have…
Most functional materials possess one single outstanding property and are limited to be used for a particular purpose. Instead of integrating materials with different functions into one module, designing materials with controllable…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…
Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…
Integration of two-dimensional (2D) van der Waals (vdWs) materials with non-2D materials to realize mixed-dimensional heterostructures has potential for creating functional devices beyond the reach of existing materials and has long been a…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…