相关论文: Self-compensation in phosphorus-doped CdTe

We present a model for typical charged defects in weakly doped Y1-xCaxVO3 perovskites and study how they influence the magnetic and orbital order. Starting from a multiband Hubbard model, we show that the charge carriers introduced by…

At mean-field level the t-J model shows a phase diagram with close analogies to the phase diagram of hole doped cuprates. An order parameter associated with the flux or $d$ charge-density wave ($d$-CDW) phase competes and coexists with…

This paper addresses the long standing and controversial issue of the origin of superconductivity in cuprates. Their superconductivity can be attributed to amphoteric defects associated with vacancy sites in copper oxide planes. A local…

Using angle-resolved photoemission spectroscopy, we studied the electronic structure of NaFe$_{1-x}$Co$_x$As from an optimally doped superconducting compound ($x=0.028$) to a heavily overdoped non-superconducting one ($x=0.109$). Similar to…

Calcium oxide (CaO) is a promising host for quantum defects because of its ultrawide band gap and potential for long spin coherence times. Using hybrid functional calculations, we investigate the intrinsic point defects and how they limit…

Electronic structure calculations are used to analyze the electronic and magnetic properties in {K$_{2}$Fe$_{4+x}$Se$_{5}$}. Fe atoms can be divided into two distinct groups. The $x{=}0$ (parent) compound forms an insulating, collinear,…

It is well known that the DX center is a kind of defect that limits the n-type doping in some tetrahedral coordinated semiconductors. It is a deep negatively charged defect complex converted from a nominal shallow donor defect, which can…

Superconductivity is caused by the interaction between electrons by the exchange of collective bosonic excitations, however, this bosonic glue forming electron pairs is manifested itself by the coupling strength of the electrons to…

Inorganic Halide perovskites (HP's) of the CsPbX3 (X=I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies. Peculiarly, they have shown, however, an asymmetry in their ability to be doped by holes rather than by…

This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…

Motivated by recent experimental investigations of the isovalent doping iron-based superconductors LaFe(AsxP1-x)O1-yFy and NdFe(AsxP1-x)O1-yFy we theoretically study the correlation between the local lattice structure, the Fermi surface,…

We present an intermediate coupling scenario together with a model analytic solution where the non-Fermi-liquid behavior in the underdoped cuprates emerges through the mechanism of Fermi surface (FS) reconstruction. Even though the…

Doping dependence of the spin fluctuations and the electron correlations in the effective five-band Hubbard model for iron pnictides is investigated using the fluctuation-exchange approximation. For a moderate hole doping, we find a…

For Sm(3+) ions in a vast majority of metallic systems, the following interesting scenario has been conjured up for long, namely, a magnetic lattice of tiny self (spin-orbital) compensated 4f-moments exchange coupled (and phase reversed) to…

It is demonstrated that SC mechanism of doped Fe-based compounds is characteristic for itinerant electron systems with coexistence of both (e-e)- and (e-h)-pairing arising due to electron-phonon and Coulomb interactions, respectively. The…

To understand newly discovered superconductivity in Fe--based systems, we investigate electronic structure and magnetic properties of Fe$_{1+x}$Te using first--principles density functional calculations. While the undoped FeTe has the same…

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a…

Zinc phosphide (Zn3P2) has had a long history of scientific interest largely because of its potential for earth-abundant photovoltaics. To realize high-efficiency Zn3P2 solar cells, it is critical to understand and control point defects in…

Electron-doped cuprates require not only electron doping by chemical substitution but also post-growth reduction annealing for realizing superconductivity. However, electron concentration can also be varied by reduction annealing, making it…

We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…