Materials Science
Compounds containing Ag$^{2+}$ ion with 4d$^9$ configuration will cause significant Jahn-Teller distortions and orbital ordering. Such orbital order is closely related to the magnetic coupling, according to Goodenough-Kanamori Ruels. Our…
This research establishes a systematic, high-throughput computational framework for designing radiation-resistant, dilute ternary copper-based alloys by addition of solutes that bind to vacancies and reduce their mobility, thus promoting…
Two-dimensional(2D) multiferroic materials hold significant promise for advancing the miniaturization and integration of nanodevices. In this study, we demonstrate that 2D bilayer ScI2, which exhibits ferromagnetic(FM) ordering within each…
High-performance, low-power transistors are core components of advanced integrated circuits, and the ultimate limitation of Moore's law has made the search for new alternative pathways an urgent priority. Two-dimensional (2D) materials have…
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…
Quantum magnonics studies the quantum properties of magnons, the quanta of spin waves, and their application in quantum information processing. Progress in this field depends on identifying magnetic materials with characteristics tailored…
Recent \textit{ab initio} calculations predict 1D dispersive electronic bands confined to the atomic scale cores of dislocations in the wide bandgap (3.84 eV) semiconductor ZnS. We test these predictions by correlating sub-bandgap optical…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Iron(II) monoxide (FeO) is thermodynamically stable in the halite (w\"ustite) structure only at elevated temperatures in a typically non-stoichiometric, Fe-deficient, Fe$_{1-z}$O form that tends to phase separate and/or transform into…
The two-dimensional layered ferromagnet Fe3GaTe2, composed of a Te-FeI-FeII/Ga-FeI-Te stacking sequence, hosts two inequivalent Fe sites and exhibits a high Curie temperature and strong out-of-plane magneticanisotropy, making it a promising…
We present an approach for the CVD growth of diamond, where the sample is placed in a defined distance from the reactor baseplate, to which the plasma couples. We observe two previously unknown growth regimes. In the first case, the sample…
We present a first-principles study of the contrasting easy magnetization axes(EMAs) in the layered chromium trihalides CrCl3 and CrBr3, which exhibit in-plane and out-of-plane EMAs, respectively. Using density-functional theory…
Crystal symmetries in solids give rise to spin-momentum locking, which determines how an electron's spin orientation depends on its momentum. This relationship, often referred to as spin texture, influences both charge-to-spin conversion…
We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…
Crystalline phase transitions in two-dimensional materials enable precise control over electronic and ferroic properties, making them attractive materials for memory and energy storage applications. In$_2$Se$_3$ is particularly promising…
This study investigates the synthesis of novel magnetic materials via hydroflux synthesis, a method that combines flux-based and hydrothermal techniques. Single crystals of three novel alkali tellurate oxide hydroxides were synthesized.…
N\'eel vector, the order parameter of collinear antiferromagnets, serves as a state variable in associated antiferromagnetic (AFM) spintronic devices to encode information. A deterministic switching of N\'eel vector is crucial for the…
Dislocation motion--the atomic-scale mechanism of crystal plasticity--governs the strength and ductility of materials. In functional materials, external stimuli beyond mechanical stress can also affect dislocation glide. In the wide band…
The local environment of Mn atoms in stoichiometric Ni-Mn-Ga Heusler alloys was investigated using Nuclear Magnetic Resonance (NMR) and interpreted with the help of Density Functional Theory (DFT) methods. In cubic austenite, the…
The electron density of states in the open quantum well formed by the downward band bending region at the surface of cesiated p-type GaN is investigated. We theoretically predict the existence of metastable resonant states in this non…