Materials Science
Hierarchical hybrid nanoarchitectures that integrate vertically oriented graphene nanowalls, GNWs, with metal oxide, MeOx, nanotube scaffolds offer versatile platform for smart surfaces, nanoelectronics, and electrochemical technologies.…
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning…
Oxygen (O2) detection is commonly carried out via either fluorescence-based optical sensors or chemoresistive sensors. Each approach has its own limitations. Optical sensors require the molecular design and synthesis of specific organic…
Silicon carbide (SiC) in its various structural modifications is widely used in power semiconductor electronics, operating under extreme conditions of high temperature, high voltage, and intense radiation. The discovery of spin defects…
Phase-field modeling provides a powerful approach for predicting microstructure evolution but becomes computationally prohibitive for multicomponent and multiphase systems over large spatial and temporal scales. This work presents an…
An equation-of-state (EOS)-based construction of the Gr\"uneisen function is developed and assessed through predictions of finite-temperature bulk moduli. In this approach, the volume dependence of the Gr\"uneisen function is expressed…
This work presents a new approach to evaluating the toughness, described by the critical energy release rate ($G_c$), and ultimate tensile strength ($\sigma_c$) of amorphous silica (SiO$_2$ glass), combining microbeam tests and phase-field…
We reveal a tilt-driven mechanism for ferrielectricity in prototypical antiferroelectric PbZrO$_3$. Specifically, introducing an additional octahedral tilt into the antiferroelectric $Pbam$ phase breaks the symmetry constraint that enforces…
This work presents a systematic study of lead-free multiferroic composites of (x)Co1.2Ti0.2Fe1.6O4 - (100-x)BaTiO3 (x = 10, 20, 30), which were synthesized by a solid-state reaction method to investigate the effects of composition and…
The recently discovered magnetic exciton in the van der Waals (vdW) antiferromagnet NiPS3 exemplifies these phenomena, exhibiting several distinctive characteristics. Despite extensive investigation, much of its physics remains unresolved,…
Altermagnets combine collinear antiferromagnetic order with nonrelativistic spin splitting, enabling spintronic functionalities without relying on spin--orbit coupling. While staggered orbital ordering has recently emerged as an alternative…
The migration of radio-frequency (RF) integrated-circuit platforms from silicon to GaAs and now to gallium nitride is derived here from first principles. The hexagonal non-centrosymmetric GaN lattice admits a macroscopic polarization;…
theta-phase tantalum nitride (theta-TaN) combines metallic conductivity with exceptionally high thermal conductivity, making it a potential material for device thermal management and interconnect applications. However, its tensile strength…
We investigate two novel non-hexagonal boron nitride monolayers, pentaoctite-BN (PO-BN) and pop-BN (PP-BN), using first-principles calculations. Their structural, electronic, mechanical, vibrational, thermal, and optical properties are…
The structural and ferroelectric properties of epitaxial Hf1-xCexO2 (CHO) thin films in the ultrathin regime are investigated as a function of Ce concentration (5% <= x <= 20%) and temperature. A temperature-doping phase diagram is…
One of the challenges in microstructure analysis is the rigorous quantification of the shape, size, and spatial arrangement of the microstructure beyond comparison of average values. We expound on formal principles combining Topological…
Piezoresponse force microscopy is a cornerstone technique for probing nanoscale electromechanical phenomena, yet quantitative and in some cases qualitative interpretation remains hindered by parasitic electrostatic forces coupled through…
Extracting intrinsic magnetic Hamiltonians directly from magnetometry is challenging due to the high dimensionality of the parameter space and the degeneracy induced by ensemble averaging. Here, we introduce a collection of deep…
We present a comprehensive first-principles investigation of all symmetrically inequivalent low-index surfaces of $\beta$-Ga$_2$O$_3$, examining their structural properties and thermodynamic stability across experimentally relevant growth…
Ferrimagnetic Mn4N has recently emerged as a promising rare-earth-free platform for spintronic devices due to its low magnetization, high domain wall mobility, and strong anomalous Hall response. However, the realization of thin films with…