相关论文: Accommodation of Tin in Tetragonal ZrO2

2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the…

Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…

Titanium alloys can suffer from halide-associated stress corrosion cracking at elevated temperatures e.g., in jet engines, where chlorides and Ti-oxide promote the cracking of water vapour in the gas stream, depositing embrittling species…

Si doped ZnO has been reported to be a better conductor than pure ZnO. It is reported that carrier density increases and hence conductivity increases. However, the effect on optical transmission is yet not clear until our recent report [1].…

Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…

Bulk and thin films ZnO and TiO2 samples were doped with Sn by pulsed ion implantation and studied by means of X-ray photoelectron core-level and valence band spectroscopy as well as density functional theory calculations for comprehensive…

The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3 band structure, and the…

The effect of Zn substitution on the superconducting transition temperature, Tc, was investigated for the La2-xSrxCu1-yZnyO4 (Zn-LSCO) compounds over a wide range of hole concentration, p (= x), and Zn content (y) in the CuO2 plane. Zn…

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…

Neutronic performance is investigated for a potential accident tolerant fuel (ATF),which consists of U$_3$Si$_2$ fuel and FeCrAl cladding. In comparison with current UO$_2$-Zr system, FeCrAl has a better oxidation resistance but a larger…

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile…

Zn-Al alloys have become one of the major engineering alloys among commercially available alloys. This study was conducted on eutectoid composition of Zn-Al alloy with an observation of the effect of copper addition. For this purpose, one…

We have investigated the effect of Zn substitution on the hole content, p, and the oxygen deficiency, d, for a series of high-quality crystalline c-axis oriented thin films and polycrystalline Y1-xCaxBa2(Cu1-yZny)3O7-delta compounds over a…

The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…

The Sn substituted Ni-Zn ferrites were synthesized by the standard double sintering technique using nano powders of nickel oxide (NiO), zinc oxide (ZnO), iron oxide (Fe2O3) and tin oxide (SnO2). The structural and electrical properties have…

In Fe-based superconductors, electron doping is often realized by the substitution of transition-metal atoms for Fe. In order to investigate how the electronic structure of the parent compound is influenced by Zn substitution, which…

Charge transfer in oxide heterostructures can be tuned to promote emergent interfacial states, and accordingly, has been the subject of intense study in recent years. However, accessing the physics at these interfaces, which are often…

The defect induced chemical expansion in acceptor-doped barium zirconate is investigated using density-functional theory (DFT) calculations. The two defect species involved in the hydration reaction, the +2 charged oxygen vacancy and the…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

The critical fluctuations in SrTiO$_3$ near its $105 K$ structural phase transition were studied with triple axis diffractometry using high energy ($\ge 100 keV$) synchrotron radiation in different SrTiO$_3$ crystals with different oxygen…