Materials Science
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…
Photo-plasticity in semiconductors, wherein their mechanical properties such as strength, hardness and ductility are influenced by light exposure, has been reported for several decades. Although such phenomena have drawn significant…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
The epitaxial integration of anisotropic materials with mainstream cubic semiconductors opens new routes to advanced electronic and photonic devices with directional properties. In this work, we synthesize heteroepitaxial thin films of…
Local chemical ordering strongly influences the behavior of complex concentrated alloys, yet its characterization remains challenging due to the nanoscale dimensions and scattered spatial distribution of the ordered domains. Here, we study…
PbSe is a narrow bandgap IV-VI compound semiconductor with application in mid-wave infrared optoelectronics, thermoelectrics, and quantum devices. Alkaline earth or rare earth elements such as Sr and Eu can substitute Pb to widen the…
Glasses encode the memory of any thermo-mechanical treatment applied to them. This ability is associated to the existence of a myriad of metastable amorphous states which can be probed through different experimental pathways. It is usually…
X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
Antiferromagnetic (AFM) domains in ultrathin CoO(001) films are imaged by a wide-field optical microscopy using magneto-optical birefringence effect. The magnetic origin of observed optical contrast is confirmed by the spin orientation…
Recent demonstrations of electrical detection and manipulation of antiferromagnets (AFMs) have opened new opportunities towards robust and ultrafast spintronics devices. However, it is difficult to establish the connection between the…
Cs$_2$KInI$_6$ is a promising lead-free halide double perovskite with a calculated direct band gap of 1.24 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm$\bar{3}$m) is dynamically…
Ion implantation is a powerful approach for tuning the electrical properties of materials through controlled doping and defect engineering, with applications in thermoelectrics and microelectronics. Scandium nitride (ScN) is particularly…
In recent years, hybrid organic-inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas…
In this study, we report on the growth of ternary caesium lithium iodide ($Cs_2Li_3I_5$, CLI) bulk crystals, both undoped and doped with thallium (Tl) and indium (In), using the miniaturised vertical Bridgman method (mVB). X-ray Powder…
$Lu_2S_3$ material from the family of sesquisulfide hosts appears to be a promising low-phonon material for use as a laser gain medium allowing for a laser emission over a broad spectral range from ultraviolet to far mid-infrared…
Vacancy-ordered halide double perovskites Cs$_2BX_6$ have recently attracted significant attention due to their intrinsically ultralow lattice thermal conductivity ($\kappa_{\mathrm{L}}$), which is highly desirable for thermal insulation…
Antiferromagnetic kagome metal FeGe has attracted tremendous attention in condensed matter physics due to the charge density wave (CDW) being well below its magnetic transition temperature. Up to now, numerous works on kagome FeGe have been…