材料科学
In this work, a theoretical study of spin transport in a pseudovalve spin (PSV) heterostructure is conducted. For the semiconductor (SC), the conduction band at the $\Gamma$ point of reciprocal space and spin-orbit coupling (SOC) are…
Cryptomelane is a hollandite-like material consisting of K$^+$ cations in an $\alpha$-MnO$_2$ tunnel-like crystallographic motif. A sample with stoichiometry K$_{1.448(3)}$Mn$_8$O$_{16}$ has been synthesised and its magnetic properties…
Strain engineering provides a powerful route for tuning the electronic properties of two-dimensional (2D) materials, but exploring the full multidimensional strain space with density functional theory (DFT) is computationally prohibitive…
Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration…
Atomic electron tomography (AET) determines the three-dimensional (3D) coordinates and chemical identities of individual atoms from a series of scanning transmission electron microscopy images taken at different tilt angles. However, under…
Differential scanning calorimetry (DSC) is a standard tool for studying precipitation and phase transformations in aluminum alloys, yet its relation to mechanical performance has so far remained mostly indirect. Here, we demonstrate that…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…
The interaction of oxygen with cobalt and cobalt-based alloys has been a very important topic in the field of spintronics as it leads to enhanced orbital anisotropy and interfacial Dzyaloshinskii-Moriya interaction (DMI), which are crucial…
Stable and remarkable valley polarization effect is the key to utilizing valley degree of freedom in valleytronic devices. According to first-principles calculations and symmetry analysis, we reveal that valley polarization effect in…
In this paper, we examine the properties of spin-polarized interfaces consisting of single-molecule magnet bis(cyclopentadienyl)cobalt(II) (cobaltocene) and two-dimensional magnetic materials, semiconducting CrI$_3$ and metallic…
The orthorhombic crystal structure of the MgSnN$_2$ compound with Pna2$_1$ symmetry has been investigated as a low-cost, non-toxic material for photovoltaic (PV) applications using density functional theory (DFT) and spectroscopic limited…
Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials…
Nonlinear phononics provides a powerful ultrafast route to control lattice excitations, enabling access to hidden quantum orders, phononic computing, and quantum transduction. However, dynamic control of anharmonic phonon interactions…
Acrylamide, with PubChem identifier CID=6579 is broadcasted to have four stable conformers contrasting with several journal publications characterizing only two or three. In this revision summary the discrepancy is clarified. Through very…
Quantum oscillation with nontrivial Berry phase is one of the characteristics of topological materials. As a Dirac semimetal candidate, zirconium pentatelluride ($\text{ZrTe}_5$) stands out as an intriguing material for investigating…
Vapor deposition allows for the synthesis of metastable polymorphs with unique properties, yet polymorph selection remains largely empirical due to the lack of predictive guidelines bridging thermodynamics, kinetics, and synthesis…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most established implementations. However, SQS generation with…
Understanding the interplay between topology and correlated electron states is central to the study of quantum materials. TaTe$_4$ is a quasi-one-dimensional charge density wave (CDW) compound predicted to host topological phases, which…
Optically addressable spin defects in wide-bandgap semiconductors are promising building blocks for quantum sensing and quantum networks. Establishing their atomic structure is essential for understanding functionality and enabling…