Related papers: First principle study of intrinsic defects in hexa…
We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg…
Defect qubits in 4H-SiC are outstanding candidates for numerous applications in the rapidly emerging field of quantum technology. Carbon clusters can act as emission sources that may appear after thermal oxidation of 4H-SiC or during…
The changes that vacancies produce in the properties of hcp solid 4He are studied by means of quantum Monte Carlo methods. Our results show that the introduction of vacancies produces significant changes in the behavior of solid 4He, even…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Using three-dimensional general relativistic magnetohydrodynamic simulations with electron and proton thermodynamics and an electron cooling function, we probe the inner radial and vertical structure of weakly magnetized geometrically thin…
The Bose-Einstein condensation of excitons continues to garner immense attention as a prototypical example for observing emergent properties from many-body quantum effects. In particular, Titanium Diselenide (TiSe$_2$) is a promising…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…
Electrostatic gyrokinetic instabilities and turbulence in the Wendelstein 7-X stellarator are studied. Particular attention is paid to the ion-temperature-gradient (ITG) instability and its character close to marginal stability…
Kinetics of vacancy defect in graphene drives structural modifications leading to disorder, multi-vacancy complex and edge reconstruction. Within the first-principles calculations, we study the dynamic Jahn-Teller distortion and diffusion…
Despite being the archetypal thermoelectric material, still today some of the most exciting advances in the efficiency of these materials are being achieved by tuning the properties of PbTe. Its inherently low lattice thermal conductivity…
High quality micro- and nano-mechanical resonators are widely used in sensing, communications and timing, and have future applications in quantum technologies and fundamental studies of quantum physics. Crystalline thin-films are…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on fuel rods is a major technological problem with important safety and economical implications. In this work the electronic structure of nickel ferrite is…
Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…
Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO$_2$). Based on the calculated phonon dispersion curves, we calculate the…
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Tungsten carbide (WC) stands out as a crucial material for exploration in extreme environments due to its resistance to radiation and impressive mechanical strength. Widely utilized in cutting tools, high-wear components, and as a potential…
Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…
Recently, vacancy-related spin defects in silicon carbide (SiC) have been demonstrated to be potentially suitable for versatile quantum interface building and scalable quantum network construction. Significant efforts have been undertaken…