材料科学
Despite extensive theoretical treatment of short- to long-crack transitions, direct experimental quantification of how elastic and plastic energy contributions evolve at the crack tip during arrest has remained absent. In this study, we…
Chiral phonons, circularly polarized lattice vibrations carrying intrinsic angular momentum, offer unprecedented opportunities for controlling heat flow, manipulating quantum states through spin-phonon coupling, and realizing exotic…
Two-dimensional magnetic materials (2D-MM) are an exciting playground for fundamental research, and for spintronics and quantum sensing. However, their large-grain large-area synthesis using scalable vapour deposition methods is still an…
We investigate the impact of OH- ions incorporation on the lattice strain and spontaneous polarization of BaTiO3 nanorods synthesized under different conditions. It was confirmed that the lattice strain depends directly on Ba…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy levels at interfaces. We introduce lrLOSC to correct…
Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
We report the electrochemical investigation and study the diffusion kinetics of boron doped Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ (B-NMFO) cathode materials for sodium-ion batteries. Notably, the B-NMFO cathode exhibits improved specific…
Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic semiconductor (OSC) enables the design of hybrid…
Circular Dichroism (CD) spectroscopy has evolved from a purely solution based method towards a powerful tool in the analysis of chiral thin films. Although a straightforward technique, the genuine CD signal is often accompanied by artifacts…
A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in…
We develop a general theory of crystal truncation rod (CTR) scattering from vicinal surfaces with a coherently strained heteroepitaxial film. The formalism incorporates film-induced interference fringes, full elastic lattice distortion,…
Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical…
In artificial spin ice (ASI), magnetic interactions between nanomagnets determine both the stable states and the switching pathways under an applied field. Here, first-order reversal curve (FORC) measurements are used to map how these…
The radiation tolerance of gallium nitride under extreme conditions is critical for its deployment in next-generation electronic and optoelectronic devices, yet the microscopic mechanisms governing swift heavy ion induced damage at elevated…
Metal-insulator transitions (MITs) in correlated oxides offer immense potential for next-generation Mottronic devices. However, their integration into practical applications is often hindered by the coupling of MITs with symmetry-lowering…
The metastable T' phase in monolayer MoS2 exhibits remarkable persistence despite a strong thermodynamic driving force toward the stable H phase. Using machine learning-accelerated molecular dynamics and first-principles calculations, we…
Many-body interactions can couple electronic states in one layer with collective excitations in the adjacent layer, providing a route to tailor properties of heterostructures. However, detecting and quantifying interlayer many-body…
Perovskite-silicon tandem technology has exceeded the single junction theoretical efficiency limit. However, there is still distance to the thermodynamic limit mainly caused by the fill factor. This work presents a methodology to illustrate…