材料科学
We report a method to grow B20 MnGe thin films using molecular-beam epitaxy, which employs an ultrathin CrSi template layer on Si(111). This layer is expected to be nonmagnetic, in contrast to MnSi and FeGe buffer layers that have been used…
Study of nanoscale hafnia-zirconia physical properties is the key topic in fundamental and applied science. However, charge transport mechanisms and magnetic properties of hafnia-zirconia nanoparticles are very poorly studied both…
Understanding magnetoelectric coupling in emerging van der Waals multiferroics is crucial for developing atomically thin spintronic devices. Here, we present a comprehensive first-principles investigation of magnetoelectric coupling in…
The orbital angular momentum of electrons offers a promising, yet largely unexplored, degree of freedom for ultrafast, energy-efficient information processing. As the foundation of orbitronics, understanding how orbital currents propagate…
Spin defects in solids offer promising platforms for quantum sensing and memory due to their long coherence times and optical addressability. Here, we integrate a single nitrogen-vacancy (NV) center in diamond with scanning probe microscopy…
The exploration of topological phases remains a cutting-edge research frontier, driven by their promising potential for next-generation electronic and quantum technologies. In this work, we employ first-principles calculations and…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
Gallium oxide is an ultra-wide bandgap semiconductor with excellent opto-electronic properties, making it a highly promising material for a wide range of applications and devices. In this article, we report how the optical, morphological,…
The flexural strength variability of {\alpha}-SiC based ceramics at elevated temperatures creates the need for an Integrated Computational Materials Engineering (ICME) framework that relates the strength of a specimen directly to its…
V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…
Chromium nitride (CrN) is a thermoelectric transition metal nitride whose properties are strongly influenced by stoichiometry, substrate choice, and defect chemistry. CrN is routinely synthesized by physical vapor deposition (PVD), its…
A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…
New refractory alloys are being continuously designed and characterised for applications requiring good high-temperature mechanical properties and stability. Computational design from atomistic simulations is limited by interatomic…
In this work, we employ a machine-learning-assisted high-throughput density functional theory framework to systematically investigate the stability, electronic structure, and magnetic ground states of 234 M$_4$X$_3$T$_x$ MXenes. The machine…
Two-dimensional tin halide perovskites provide a highly tunable platform for exciton phonon coupling and local lattice distortions, enabled by their intrinsically soft lattice. We report a combined temperature and pressure dependent…
Remote plasma-assisted vapour deposition under nitrogen (RPAVD-N2) is introduced as a single-step, solvent-free, room-temperature strategy to integrate iron(II) phthalocyanine (FePc) into carbon nanofiber (CNF) scaffolds for…
Parylene C thin films have significant applications in advanced packaging of microelectronics. Their thermal properties are critical for thermal management of electronic devices. However, a unified understanding of the tunable structure and…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
The Berry curvature dipole induced by symmetry breaking play a pivotal role in electronic transport properties and nonlinear responses, such as the nonlinear Hall effect and circular photogalvanic effect. The study of the Berry curvature…
Electron-boson coupling is central to a comprehensive understanding of the diverse physical phenomena emerging from many-body interactions. Yet less attention has been paid to how plasmons, collective bosonic modes of electron density…