相关论文: Dopant levels in large nanocrystals using stochast…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
An extension of time-dependent covariant density functional theory that includes particle-vibration coupling is applied to the charge-exchange channel. Spin-dipole excitation spectra are calculated an compared to available data for…
A detailed investigation of mesoscopic magnetic and crystallographic phase separation in Ca(1-x)La(x)MnO3, 0.00<=x<=0.20, is reported. Neutron powder diffraction and DC-magnetization techniques have been used to isolate the different roles…
We demonstrate that tunneling spectra in deeply underdoped Bi$_{2}$Sr$_{2}$CuO$_{6+\delta}$ (Bi2201) and Ca$_2$CuO$_2$Cl$_2$ (CCOC) provide clear evidence for nanoscale phase separation (NPS), causing the gap to fill with doping rather than…
We present a numerical study of the doping dependence of the spectral function of the n-type cuprates. Using a variational cluster-perturbation theory approach based upon the self-energy-functional theory, the spectral function of the…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
The effects of doping on the spectral properties of low doped systems are investigated by means of Coherent Potential Approximation to describe the distributed disorder induced by the impurities and Phonon-Phonon Non-Crossing Approximation…
Estimators of doubly robust functionals typically rely on estimating two complex nuisance functions, such as the propensity score and conditional outcome mean for the average treatment effect functional. We consider the problem of how to…
A new, theoretical approach to macroscopic quantum coherence and superconductivity in the p-type (hole doped) cuprates is proposed. The theory includes mechanisms to account for e-pair coupling in the superconducting and pseudogap phases…
Pushing dopant concentrations beyond the solubility limit in semiconductors -- a process known as hyperdoping -- has been demonstrated as an effective strategy for inducing superconductivity in cubic-diamond Si and SiGe materials.…
Discrete degrees of freedom, such as spin and orbital, can provide intriguing strategies to manipulate electrons, photons, and phonons. With a spin degree of freedom, topological insulators have stimulated intense interests in…
We have used scanning tunneling microscopy to identify individual phosphorus dopant atoms near the clean silicon (100)-(2x1) reconstructed surface. The charge-induced band bending signature associated with the dopants shows up as an…
Ce3+ doped SrS phosphors with a charge-compensating Na+ for light-emitting diode (LED) applications have been successfully synthesized via a solid-state reaction method, which can be indexed to rock-salt-like crystal structures of Fm-3m…
Phase separation in the Hubbard model is investigated with the dynamical cluster approximation. We find that it is present in the paramagnetic solution for values of filling smaller than one and at finite temperature when a positive…
We systematically investigate the photoexcited (PE) quasi-particle (QP) relaxation and low-energy electronic structure in electron doped Ba(Fe_{1-x}Co_{x})_{2}As_{2} single crystals as a function of Co doping, 0<= x <=0.11. The evolution of…
There is growing evidence that the unconventional spatial inhomogeneities in the doped high-Tc superconductors are accompanied by the pairing of electrons, subsequent quantum phase transitions (QPTs), and condensation in coherent states. We…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
The incorporation of phosphorus in silicon is studied by analyzing phosphorus delta-doped layers using a combination of scanning tunneling microscopy, secondary ion mass spectrometry and Hall effect measurements. The samples are prepared by…
Theoretical studies on the geometry, electronic structure and spin multiplicity of Sc, Ti and V doped Na$_n$ (n = 4, 5, 6) clusters have been carried out within a gradient corrected density functional approach. Two complementary approaches…
We report an atomically-precise integration of individual nitrogen (N) dopant as an in-plane artificial nucleus in a graphene device by atomic implantation to probe its gate-tunable quantum states and correlation effects. The N dopant…