Related papers: Native point defects from stoichiometry-linked che…
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
The crystal structure of barium-germanium clathrate Ba6Ge25 was studied using neutron powder diffraction in the temperature range 20-300K. The compound was found to be cubic (S.G. P4_1 23) in the entire temperature range. However, the…
Electronic structure of newly synthesized single crystals of calcium iron arsenide doped with sodium with Tc ranging from 33 to 14 K has been determined by angle-resolved photoemission spectroscopy (ARPES). The measured band dispersion is…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
Plasmonic crystals are well known to have band structure including a bandgap, enabling the control of surface plasmon propagation and confinement. The band dispersion relation of bulk crystals has been generally measured by…
We discuss the superfluid phase transition of a strongly interacting Fermi gas with unequal (asymmetric) chemical potentials in two pairing hyperfine states, and map out its phase diagram near the BCS-BEC crossover. Our approach includes…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
We investigate the possibility of parity being spontaneously violated in QCD at finite baryon density and temperature. The analysis is done for an idealized homogeneous and infinite nuclear matter where the influence of density can be…
By resorting to some results in quantum field theories with spontaneous breakdown of symmetry we show that an explanation based on microscopic dynamics can be given of the fact that topological defect formation is observed during the…
Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there…
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…
Thanks to their favorable electronic and optical properties, sodium-potassium-antimonides are an emerging class of crystals used as photocathodes in particle accelerators. The persisting challenges related to the synthesis and…
The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…
We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the…
Electronic nematic and smectic liquid crystals are spontaneous symmetry-breaking phases that are seen to precede or coexist with enigmatic unconventional superconducting states in multiple classes of materials. In this Letter we describe…
The metal-semiconductor (M-S) junction based devices are commonly used in all sorts of electronic devices. Their electrical properties are defined by the metallic phase properties with a respect to the semiconductor used. Here we make an…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…