材料科学
Molecular passivation has become central to reducing photovoltage losses in metal-halide perovskite solar cells, but its electronic action is still often inferred from device-level metrics rather than directly resolved at the nanoscale.…
We demonstrate microsecond-timescale electrical control of the terahertz (THz) emission phase in broadband field-free spintronic THz emitters, enabling megahertz-rate phase inversion while overcoming the kilohertz limitations of…
Surface reconstructions induced by atomic adsorption can strongly reshape metallic surface states, providing a direct pathway to tune their electronic structure. Using angle-resolved photoemission spectroscopy, we investigate the electronic…
This work systematically unveils the nanoscale surface damage dynamics in gallium nitride by investigating the atomistic mechanisms of hillock formation. The results identify two distinct hillock morphologies dependent on electronic energy…
Hybrid nanomaterials incorporating deep eutectic solvents (DES) in porous hosts or at solid interfaces are gaining increasing attention for their potential interest across a wide range of applications. Under these conditions, the…
Revealing the mechanisms of phonon scattering is crucial for understanding material properties such as transport characteristics and optical responses. It can be discussed by measuring the temperature dependence of the phonon energy and…
High refractive index dielectrics are central to photonic applications, yet the empirical Moss rule imposes a fundamental trade-off between refractive index and optical transparency. We introduce a modified Moss rule anchored to the optical…
Density functional theory struggles to accurately determine electron density of atoms, whose error is inevitably encoded into the pseudopotential and propagated into solid-state calculations. However, little is known about how this affects…
Due to their enhanced resistance to coarsening and/or creep, aluminium alloys with precipitates of two distinct phases in a core-shell morphology are of great contemporary interest. In this paper, we focus on the curious observation in two…
Bulk 1T-TaSe$_2$ is metallic, yet its surface consistently exhibits an insulating gap -- a dichotomy long attributed to a surface Mott insulator driven by enhanced electron correlations. Here, using density functional theory calculations,…
Machine-learning interatomic potentials (MLIPs) bridge the accuracy of first-principles calculations and the efficiency required for large-scale molecular dynamics (MD) simulations. However, existing MLIP software remains fragmented across…
Negative linear compressibility (NLC) is the counterintuitive phenomenon in which a crystallographic axis expands under hydrostatic pressure. A related phenomenon, zero linear compressibility (ZLC), occurs when an axis shows no length…
We investigate the thermoelectric and magnetic properties of Si-substituted $n$-type and Ti-substituted $p$-type Heusler alloy Fe$_2$VAl using the bipolar random Anderson model, which has been introduced recently to study antisite-defect…
We present an efficient and scalable computational framework for pseudopotential Kohn-Sham density functional theory (KS-DFT) calculations using an enriched finite element (EFE) basis. The EFE basis is formed by augmenting the classical…
Chiral phonons are attractive for spintronics applications, however, their zero-field generation in conventional antiferromagnets is forbidden by combined parity and time-reversal ($\mathcal{PT}$) symmetry. Here we demonstrate the emergence…
The topological charge and its density are related to the spin vorticity, while the spin vorticity is a part of full vorticity of the medium. The full vorticity is related to an integral of motion called the hydrodynamic helicity. Relation…
The Al-V alloy system contains a number of phases including several with complex structures and at least two exhibiting sites of partial occupation. Through electronic density functional theory-based total energy calculations combined with…
The mechanism enabling antiferromagnets, including altermagnets, to exhibit a prominent anomalous Hall effect despite a vanishingly small net magnetization has long remained elusive. Here, by employing oriented spin group theory and…
Density functional theory (DFT) often is the method of choice for simulating the electronic properties of extended solids and surfaces from first principles due to a favorable compromise between accuracy and computational cost. In the field…
We investigate how magnetic fluctuations influence spin-orbit torque in ultrathin-film magnetic heterostructures whose Curie temperature $T_C$ is suppressed by confinement. Above $T_C$, the damping-like contribution to spin-orbit field is…