Related papers: Itinerant magnetism vis-\`a-vis structural phases …
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, provided that its high corrosion rate can be inhibited. Slightly…
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy…
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…