相关论文: Computational Fermi level engineering and doping-t…

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…

We report the observation of a change in Fermi surface topology of Bi2Sr2CaCu2O8 with doping. By collecting high statistics ARPES data from moderately and highly overdoped samples and dividing the data by the Fermi function, we answer a…

We study the normal-state, doping-driven phase diagram of the square-lattice Hubbard model using the dynamical cluster approximation combined with the numerical renormalization group as a cluster solver, which gives direct access to…

Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…

First-principles calculations are employed to explore avenues to increase the N\'eel temperature ($T_{\mathrm{N}}$) of the magnetoelectric antiferromagnet Cr$_2$O$_3$ through doping. Employing the hybrid functional method, we calculate the…

We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…

This work investigates how site-specific doping can enhance the thermoelectric performance of tetragonal Cu$_{2}$S using Density functional Theory and Projected Atomic Orbital Framework for Electronic Transport. We address the gap in…

Heteroatom doping is an important method for engineering graphene nanoribbons (GNRs) because of its ability to modify electronic properties by introducing extra electrons or vacancies. However, precisely integrating oxygen atoms into the…

We present all electron computations of the 3D Fermi surfaces (FS's) in Ba$_{1-x}$K$_{x}$BiO$_{3}$ for a number of different compositions based on the selfconsistent Korringa-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) approach…

Motivated by a recent theoretical suggestion that doping electrons into various CaAl$_2$Si$_2$-type Zintl phase compounds may give rise to high thermoelectric performance, we explore the possibility of n-type (electron carrier) doping of…

We performed angle-resolved photoemission spectroscopy with micro-focused beam on a topological line-nodal compound CaSb2 which undergoes a superconducting transition at the onset Tc~1.8 K, to clarify the Fermi-surface topology relevant to…

The upper critical field ($H_{c2}$) in superconducting BaFe$_{2-x}$Ni$_{x}$As$_2$ single crystals has been determined by magnetotransport measurements down to 0.6 K over the whole superconducting dome with $0.065 \leqslant x \leqslant…

We characterize the electron doping evolution of (Sr$_{1-x}$La$_x$)$_3$Ir$_2$O$_7$ by means of angle-resolved photoemission. Concomitant with the metal insulator transition around $x\approx0.05$ we find the emergence of coherent…

MnBi2Te4 and MnBi4Te7 are intrinsic antiferromagnetic topological insulators, offering a promising materials platform for realizing exotic topological quantum states. However, high densities of intrinsic defects in these materials not only…

Whether a quantum critical point (QCP) demarcates the end of the pseudogap (PG) regime in hole-doped cuprates at a singular doping level $p^* \approx 0.19$ remains an open question. A crucial part of this puzzle is how the carrier density…

We report the doping high concentration of tetravalent Ge4+ ions (5 mol % for x = 0.05 to 30 mol % for x = 0.30) at the Fe3+ sites of Fe2-xGexO3 system by chemical coprecipitation route. The charge state of Fe and Ge ions has been modified…

Recently, new quantum features have been observed and studied in the area of nanostructured layers. Nanograting on the surface of the thin layer imposes additional boundary conditions on the electron wave function and induces G-doping or…

The amorphous conducting carbon films have been prepared at three different preparation temperatures with different boron-doping levels. The structural and transport properties of the same have been studied. X-ray diffraction measurements…

The phase diagram of electron-doped pnictides is studied varying the temperature, electronic density, and isotropic quenched disorder strength by means of computational techniques applied to a three-orbital ($xz$, $yz$, $xy$) spin-fermion…

The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability against structural transformations is a key requirement.…