材料科学
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
We fabricated a C60-based molecular spin photovoltaic device that integrated a photovoltaic response with the spin transport across the molecular layer. The photovoltaic response can be modified under the application of a small magnetic…
Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes…
We study the molecular beam epitaxy of self-assembled Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N nanowires on conductive TiN layers and demonstrate their application in piezoelectric nanogenerators. Wurtzite Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N…
The interactions between chemical phase fields and structural defects play a key role in the properties of alloys. We illustrate the importance of these interactions in driven alloys, where defects are continuously being created, with…
Copper-silver (CuAg) alloys are increasingly explored for applications in high-performance electrical and electronic systems, owing to their unique combination of high electrical and thermal conductivity and enhanced mechanical strength.…
High entropy oxides (HEO) hold the potential to revolutionize the conventional material paradigms by leveraging high order of chemical disorder that induces highly desirable exotic phases for advanced applications. Here, we devise a…
Using first-principles density functional theory and determinant quantum Monte Carlo methods, we show that Janus graphene nanoribbons with topological defect arrays ($m=2$) exhibit robust intrinsic ferromagnetism across widths $W=2-6$, with…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Friction plays a fundamental role in many natural processes, including earthquakes, landslides, and volcanic eruptions. Earthquakes occur when highly compressed fault surfaces accumulate large enough shear stresses, causing the faults to…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
Spin-orbit coupling (SOC) leads to splitting of otherwise spin-degenerate bands in noncentrosymmetric materials, even if time-reversal symmetry is present. While this gives rise to well-known phenomena such as the Rashba and Dresselhaus…
We discuss electronic and magnetic properties of Na$_x$Fe$_{1/2}$Mn$_{1/2}$O$_2$, a promising Na-ion battery cathode material. Using x-ray Compton scattering, SQUID magnetometry, and density-functional-theory based modeling, we probe how…
The foundations of irradiation damage theory were laid in the 1950s and 60s within the framework of chemical reaction kinetics. While helpful to analyze qualitative aspects of irradiation damage, the theory contained gaps that delayed its…
In obstructed atomic insulators, fractionally quantized charges appear at the corners of the crystals in the shapes of vertex-transitive polyhedra, and are given by the filling anomaly divided by the number of corners. Recent studies reveal…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…
Ionic liquid (IL) gating has emerged as a powerful tool to control the structural, electronic, optical, and magnetic properties of materials by driving ion motion at solid interfaces. In magneto-ionic systems, electric fields are used to…
Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…
Uranium monocarbide (UC) is an advanced ceramic fuel candidate due to its superior uranium density and thermal conductivity compared to traditional fuels. To accurately model UC at reactor operating conditions, we developed a machine…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…