相关论文: Extrinsic point defects in aluminum antimonide
We have investigated the ground state structures of neutral and charged XH$_{4}$(X=C, Si, Ge, Sn and Pb) molecules using the first-principles electronic structure methods. The structure of positively charged molecules for X = Si, Ge, Sn and…
We present the abundances of the intermediate elements obtained by performing a stacked analysis of all the galaxy clusters in the archive of the X-ray telescope ASCA. We give the abundances of Fe, Si, S, and Ni as a function of cluster…
Due to their high photovoltaic efficiency and low-cost synthesis, lead halide perovskites have attracted wide interest for application in new solar cell technologies. The most stable and efficient ABX$_3$ perovskite solar cells employ mixed…
First-principles density functional theory studies have been carried out for native defects and transition-metal (Ti and Ni) impurities in lithium alanate (LiAlH$_{4}$), a potential material for hydrogen storage. On the basis of our…
Excellent high-temperature mechanical properties of Ni-based single crystal superalloys (NSCSs) are attributed to the yield strength anomaly of Ni$_{3}$Al that is intimately related to generalized stacking fault energies (GSFEs). Therefore,…
Impurity effect is systematically studied in doped Haldane material Pb(Ni$_{1-x}$$M_x$)$_2$V$_2$O$_8$ ($M$ = Mn, Co, Cu, and Mg) by use of DC and AC susceptibility, and heat capacity measurements. The occurrence of three-dimensional ordered…
The mysterious 21micron emission feature seen in sixteen C-rich proto-planetary nebulae (PPNe) remains unidentified since its discovery in 1989. Over a dozen of materials are suggested as the carrier candidates. In this work we…
The structural, electronic, optical and transport properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite chalcogenides materials have been investigated using the Full Potential Linear Augmented Plane wave (FP-LAPW) within the density…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
The group IB impurities (Cu, Ag, and Au) incorporated into II-VI zinc blende hosts of ZnTe and CdTe exhibit well resolved excitation lines followed by a photoionization continuum in their infrared absorption spectra. They are associated…
Organic semiconductors (OSCs) have received much attention as promising materials for electronic devices. In this study, we investigate the impact of halogen groups on the charge transport properties of n-type OSC-6,13 bis…
The conventional theory of superconducting alloys does not take into account a discreet character of impurities. Experimental data for superfluid $^3$He in aerogel and for some of high-$T_c$ superconductors reveal a significant discrepancy…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
We investigate the properties of PbTe doped with a small concentration $x$ of Tl impurities acting as acceptors and described by Anderson impurities with negative onsite correlation energy. We use the numerical renormalization group method…
We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…
Layered crystalline materials that consist of transition metal atoms on a kagome network have emerged as a versatile platform to study unusual electronic phenomena. For example, in the vanadium-based kagome superconductors AV3Sb5 (where A…
Recent experimental observations indicate that bulk $Sc_2O_3$ (~200 nm thick), an insulator at room temperature and pressure, must act as a good electronic conductor during thermionic cathode operation, leading to the observed high emitted…
Presolar silicon carbide (SiC) grains in meteoritic samples can help constrain circumstellar condensation processes and conditions in C-rich stars and core-collapse supernovae. This study presents our findings on eight presolar SiC grains…
High-entropy-alloy-type tellurides M-Te, which contain five different metals of M = Ag, In, Cd, Sn, Sb, Pb, and Bi, were synthesized using high pressure synthesis. Structural characterization revealed that all the obtained samples have a…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…