相关论文: Defect physics in $Yb^{3+}$-doped $CaF_2$ from fir…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field…
In this work, we study the influence of disorder on the electronic structure of YbSb -- a rare-earth monopnictide featuring a simple rock-salt (B1) crystal structure and a well-defined Fermi surface topology -- by employing first-principles…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
We investigate the Yb valence instabilities in the strongly correlated YbPd compound using resonant X-ray emission spectroscopy as a function of pressure across the charge-order (CO) transition. At a low temperature (T = 30 K) in the CO…
The ferroelectric properties of nanoscale silicon doped HfO$_2$ promise a multitude of applications ranging from ferroelectric memory to energy-related applications. The reason for the unexpected behavior has not been clearly proven and…
By using post-annealing and quenching technique, we show that the critical current density Jc,ab of KxFe2-ySe2 single crystals can be enhanced more than one order of magnitude up to ~ 2.1 \times 10^4 A/cm^2 at 1.8 K. The scaling law between…
We investigate cooperative fluorescence in a dilute cloud of strongly driven two-level emitters. Starting from the Heisenberg equations of motion, we compute the first-order scattering corrections to the saturation of the excited-state…
We systematically investigate the magnetic properties and local structure of Ba2YIrO6 to demonstrate that Y and Ir lattice defects in the form of antiphase boundary or clusters of antisite disorder affect the magnetism observed in this…
We studied native point defects in CaS by DFT+ Hubbard U method. The effect of the localization of the d orbitals of Ca pseudopotential has been included. The Hubbard U corrected d-orbital for Ca sites are playing a role assisting the…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Using a new horizontal flux growth technique to produce high quality crystals of the unconventional superconductor YFe$_2$Ge$_2$ has led to a seven-fold reduction in disorder scattering, resulting in mm-sized crystals with residual…
Ultrasensitive detection and real-time monitoring of biological processes can benefit significantly from the improved brightness and photostability of the popular organic dyes such as cyanines. Here, using a model cyanine dye, Cy3, we…
Elucidating quantum coherence effects and geometrical factors for efficient energy transfer in photosynthesis has the potential to uncover non-classical design principles for advanced organic materials. We study energy transfer in a linear…
We analyze equilibrium properties of coupled-doped cavities described by the Jaynes-Cummings- Hubbard Hamiltonian. In particular, we characterize the entanglement of the system in relation to the insulating-superfluid phase transition. We…
It has been known that the elemental Yb, a divalent metal at mbient pressure, becomes a mixed-valent metal under external pressure, with its valence reaching ~2.6 at 30 GPa. In this work, infrared spectroscopy has been used to probe the…
Enhanced visible light photocatalytic activity of transition metal-doped ceria (CeO2) nanomaterials have experimentally been demonstrated, whereas there are very few reports mentioning the mechanism of this behavior. Here we use…
In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce…
Single crystals of KNbO3 and KNbO3 : Fe have been grown using the flux method at various technological conditions. The investigations of optical absorption of these crystals were carried out. Marked influence of technological conditions and…
We report a computational survey of chemical doping of silver(II) fluoride, an oxocuprate analog. We find that the ground-state solutions exhibit strong tendency for localization of defects and for phase separation. The additional…