相关论文: First-principles study of defects and doping limit…
Intuitively, doping represents one of the most promising avenues for optimization of best prospect superconductors (SC) such as conventional high-pressure SCs with record critical temperatures. However, doping at high pressure (HP) is very…
Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant…
Advanced doping strategies enable oxide ceramic functionalities by tailoring bulk defect chemistry and space-charge-layer (SCL) behavior at interfaces. Charge transition levels (CTLs), defined as the Fermi level at which a defect changes…
$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…
We apply the spin-fermion model to study the normal state and pairing instability in electron-doped cuprates near the antiferromagnetic QCP. Peculiar frequency dependencies of the normal state properties are shown to emerge from the…
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 present results on the effects of interstitial oxygen and carbon on a bulk-niobium superconducting radio-frequency cavity. Previous experiments have shown that high-temperature (~800 $^\circ\text{C}$) nitrogen-doping plays the dominant…
Solid state synthesis and physical mechanisms of electrical conductivity variation in polycrystalline, strontium doped indium oxide In2O3:(SrO)x were investigated for materials with different doping levels at different temperatures…
The phase diagram of the cuprate superconductors continues to pose formidable scientific challenges. While these materials are typically viewed as doped Mott insulators, it is well known that they are Fermi liquids at high hole-dopant…
The Fermi surface in underdoped cuprates is reconstructed by the charge density wave (CDW) order in the pseudogap phase. Theoretical proposals can be divided into two classes: one assumes the underlying Fermi surface without CDW as a…
P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
Theoretical attempts to explain the origin of high temperature superconductivity are challenged by the complexity of the normal state, which exhibits three regimes with increasing hole doping: a pseudo-gap regime when underdoped, strange…
The development of $p$-type oxide semiconductors remains impeded by the inherently low-lying valence-band maximum (VBM) dominated by O-2$p$ states. A prevailing approach to mitigate this limitation is to elevate the VBM by introducing…
Hole doping in Nd${}_{2}$NiO${}_{4.00}$ can be either achieved by substituting the trivalent Nd atoms by bivalent alkaline earth metals or by oxygen doping, yielding Nd${}_{2}$NiO${}_{4+\delta}$. In this study, we investigated the interplay…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
Recent experiments on electron- or hole-doped SrTiO$_{3}$ have revealed a hitherto unknown form of superconductivity, where the Fermi energy of the paired electrons is much lower than the energies of the bosonic excitations thought to be…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
Wide-bandgap oxides such as ZnO are favorable hosts for spin defect qubits due to their dilute nuclear spin background and potential for ultra-high purity. Yet, a deep-level defect qubit with robust optical and spin properties has not been…
V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…