Related papers: Chemically tailored planar defect phases in the Ta…
As structural and functional materials, topologically close-packed (TCP) phases of transition metal compounds offer a wide range of attractive properties. Due to their complex crystal structure and the resulting brittleness, the knowledge…
In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study using density-functional theory the stability and magnetic…
Topologically close packed phases, among them the $\mu$-phase studied here, are commonly considered as being hard and brittle due to their close packed and complex structure. Nanoindentation enables plastic deformation and therefore…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
We report for the first time the bandgap engineering of Tamm plasmon photonic crystals - Tamm plasmon structures of which the metalic layer is periodically patterned into lattice of subwavelength period. By adopting a double period design,…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…
Intermetallic compounds possess unique atomic arrangements that often lead to exceptional material properties, but their extreme brittleness usually causes fracture at a limited strain of less than 1% and prevents their practical use.…
We study the electronic structure of bulk 1T-TaSe$_2$ in the charge density wave phase at low temperature. Our spatially and angle resolved photoemission (ARPES) data show insulating areas coexisting with metallic regions characterized by a…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…
We report a structural study of the Weyl semimetals TaAs and TaP, utilizing diffraction and imaging techniques, where we show that they contain a high density of defects, leading to non-stoichiometric single crystals of both semimetals.…
Charge density waves (CDW) in single-layer 1$T$-MTe$_2$ (M= Nb, Ta) recently raised large attention because of the contrasting structural and physical behavior with the sulfide and selenide analogues. A first-principles study of fourteen…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
This study investigates the site occupancy preferences of Al in Ta(Fe$_{1-x}$Al$_x$)$_2$ Laves phases using first-principles calculations, covering Al concentrations from 0 to 50 at.\%. Al atoms exhibit a strong preference for $2a$ Wyckoff…
We present a comprehensive study of synthesis, structure analysis, transport and thermodynamic properties of the C14 Laves phase Ta(Fe1-xVx)2. Our measurements confirm the appearance of spin-density wave (SDW) order within a dome-like…
We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been…
ZrTe5 is a highly tunable, high-mobility topological material that hosts a rich variety of quantum phenomena, making it a promising platform for next-generation quantum technologies. Despite intensive research efforts, experimental studies…
First-principles calculations have been performed to study the formation of defect complexes in Ti doped alpha-Al2O3 crystals. The formation energies of isolated Ti3+ and Ti4+ defects, pairs, triples and quadruples of Ti ions and Al…