Related papers: Chemically tailored planar defect phases in the Ta…
The brittleness or ductility of metals has long been attributed to their elastic constants, with high Poisson ratio, or equivalently high Pugh ratio, favoring greater ductility. Growing evidence links ductility with their electronic…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Formation of twin boundaries during the growth of semiconductor nanowires is very common. However, the effects of such planar defects on the electronic and optical properties of nanowires are not very well understood. Here, we use a…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
Group-5 transition metal ditellurides $M$Te$_2$ ($M$ = V, Nb, Ta) are unique CdI$_2$-type layered materials that exhibit peculiar quasi-one-dimensional intralayer superstructures, known as ribbon-chains and butterfly-like clusters of $M$…
The past decades have witnessed a transformation in characterizing condensed matter systems with topology. Aided by a refined understanding of topological band structures with crystalline symmetries that has emerged recently, many…
Photonic components based on structured metallic elements show great potential for device applications where field enhancement and confinement of the radiation on a subwavelength scale is required. In this paper we report a detailed study…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
High entropy materials (HEMs) are of great interest for their mechanical, chemical and electronic properties. In this paper we analyse (TaNbHfTiZr)C, a carbide type of HEM, both in crystalline and amorphous phases, using density functional…
We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown…
Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe2 material. Two different types of polymorphic NbFeTe2 phases,…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
A time-resolved synchrotron X-ray total scattering study sheds light on the evolution of the different structural length scales involved during the intercalation of the layered iron-selenide host by organic molecular donors, aiming at the…
Understanding the phase transformation pathways (PTPs) and microstructural evolution in multi-phase HEAs will aid alloy and process designs to tailor the microstructures for specific engineering applications. In this work, we study…
MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…
We study the angular dependence of the dissipation in the superconducting state of FeSe and Fe(Se$_\text{1-x}$Te$_\text{x}$) through electrical transport measurements, using crystalline intergrown materials. We reveal the key role of the…
The group-IV diamond-structure elements are known to host a variety of planar defects, including {001} planar defects in C and {001}, {111} and {113} planar defects in Si and Ge. Among the {001} planar defects, the Humble defect, known for…
In the recently discovered topological crystalline insulators SnTe and Pb_{1-x}Sn_{x}(Te,Se), crystal symmetry and electronic topology intertwine to create topological surface states with many interesting features including Lifshitz…