相关论文: Defect processes in Be$_{12}$X Beryllides
Thin films of Topological insulators (TIs) coupled with ferromagnets (FMs) are excellent candidates for energy-efficient spintronics devices. Here, the effect of crystalline structural disorder of TI on interfacial and magnetic properties…
Disclinations or disclination clusters in smectic C freely suspended films with topological charges larger than one are unstable. They disintegrate, preferably in a spatially symmetric fashion, into single defects with individual charges…
MnBi2Te4 is a versatile platform for exploring diverse topological quantum states, yet its potential is hampered by intrinsic antisite defects. While Sb substitution has been employed to tune the Fermi level towards the charge neutral…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
The discovery of Weyl and Dirac semimetals has produced a number of dramatic physical effects, including the chiral anomaly and topological Fermi arc surface states. We point out that a very different but no less dramatic physical effect is…
Embedded defects proposed long ago (Z-vortices and Nambu monopoles) have been successfully searched for in 3D equilibrium lattice studies within the standard model near the electroweak phase transition and the crossover (which follows it…
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…
III-nitrides and related alloys are widely used for optoelectronics and as acoustic resonators. Ferroelectric wurtzite nitrides are of particular interest because of their potential for direct integration with Si and wide bandgap…
We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
A variational model to simultaneously treat Stress-Driven Rearrangement Instabilities, such as boundary discontinuities, internal cracks, external filaments, edge delamination, wetting, and brittle fractures, is introduced. The model is…
We show experimental and theoretical evidence that BiTeI hosts a novel disordered metallic state named diffusive helical Fermi liquid (DHFL), characterized by a pair of concentric spin-chiral Fermi surfaces with negligible inter-valley…
We study in experiment and with computer simulation the free energy and the kinetics of vacancy and interstitial defects in two-dimensional dipolar crystals. The defects appear in different local topologies which we characterize by their…
Using the path-integral Monte Carlo method, we calculate the energy to form single and pair vacancies and interstitials in a two-dimensional Wigner crystal of electrons. We confirm that the lowest-lying energy defects of a 2D electron…
Weyl nodal loop semimetals are gapless topological phases that, unlike their insulator counterparts, may be unstable to small perturbations that respect their topology-protecting symmetries. Here, we analyze a clean system perturbed by…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
Confined samples of liquid crystals are characterized by a variety of topological defects and can be exposed to external constraints such as extreme confinements with nontrivial topology. Here we explore the intrinsic structure of smectic…
Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…
The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale simulations. Fe additions, combined with suitable heat…