Related papers: Structural Stability and Defect-Tolerance of Ionic…
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…
We study the nonlinear radial stability of boson stars with a solitonic potential across the entire parameter space, focusing especially on families of solutions that support ultracompact models on the perturbatively stable branch. Using a…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
This paper examines thermodynamic stability of chiral domain walls and vortices - topological defects which can exist in chiral superconductors. Using London theory it is demonstrated that at sufficiently small applied and chiral fields the…
In this paper, we report the theoretical investigation and experimental realization of a new spin-gapless semiconductor (SGSs) compound CoFeMnSn belonging to the family of quaternary Heusler alloys. Through the use of several ground-state…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
Optically addressable spins associated with defects in wide-bandgap semiconductors are versatile platforms for quantum information processing and nanoscale sensing, where spin-dependent inter-system crossing (ISC) transitions facilitate…
Ion migration in perovskite solar cells is usually analyzed and understood in terms of charge neutrality condition. However, several recent reports indicate possibility of ionic imbalance in the active layer due to external ion migration…
Electromagnetic topological insulators have been explored extensively due to the robust edge states they support. In this work, we propose a topological electromagnetic system based on a line defect in topologically nontrivial photonic…
Methylammonium lead triiodide (CH3NH3PbI3) perovskite solar cell is a gem in the list of photovoltaic semiconductors. Although there are numerous fundamental and technological questions yet to be addressed covering various aspects of this…
Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…
The topological Weyl semimetals with peculiar band structure exhibit novel nonlinear optical enhancement phenomena even for light at optical wavelengths. While many intriguing nonlinear optical effects were constantly uncovered in type-I…
Spins bound to point defects are increasingly viewed as an important resource for solid-state implementations of quantum information technologies. In particular, there is a growing interest in the identification of new classes of defect…
Perovskite light-emitting diodes (PeLEDs) have emerged as a strong contender for next-generation display and information technologies. However, similar to perovskite solar cells, the poor operational stability remains the main obstacle…
Spin gapless semiconductors (SGS) form a new class of magnetic semiconductors, which has a band gap for one spin sub band and zero band gap for the other, and thus are useful for tunable spin transport based applications. In this paper, we…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The processability and optoelectronic properties of organic semiconductors can be tuned and manipulated via chemical design. The substitution of the alkyl side chains by oligoethers has recently been successful for applications such as…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
Semi-transparent photovoltaics (ST-PV) provide smart spatial solutions to integrate solar cells into already-built areas. Here, we study the potential of semiconductor nanowires (NWs) as promising ST-PV. We perform FDTD simulations for…
Electronic, magnetic, and dynamical properties of the new superconducting $\beta$-pyrochlore KOs$_2$O$_6$ and related RbOs$_2$O$_6$ and CsOs$_2$O$_6$ compounds are calculated and compared with experiment and contrasted with structurally…