相关论文: Actinide and Lanthanide Dioxide Lattice Dilatation…
We estimate the changes in lattice parameters due to iron isotope substitution in the iron-based high temperature superconductors using a variational calculation based on the anharmonicity of the Fe-As(Se) bond. For BaFe2As2 and 57Fe to…
Semicoherent precipitates govern strength, stability and transformation pathways in structural alloys, yet the kinetic defect process underlying their three-dimensional growth has remained unresolved. Here we show that lath growth is driven…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
We present the structural and dynamical studies of layered vanadium pentaoxide (V2O5). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not…
The diffusion of superoxide radical anions on the surface of TiO2 catalysts is theoretically considered as an important step in the kinetics of photocatalytic oxidation of toxic pollutants. A detailed analysis is performed to discriminate…
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…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
Cr2AlC materials were irradiated with 7 MeV Xe26+ ions and 500 keV He2+ ions at room temperature. A structural transition with an increased c lattice parameter and a decreased a lattice parameter occurs after irradiation to doses above 1…
We present a comprehensive study of the phonon dispersion in an underdoped, superconducting Ca$_{2-x}$CuO$_2$Cl$_2$ crystal. We interpret the results using lattice dynamical calculations based on a shell model, and we compare the results,…
Single-photon emitters (SPEs) are crucial for quantum technologies such as quantum simulation, secure quantum communication, and precision measurements. Two-dimensional transition metal dichalcogenides (TMDCs) are promising SPE candidates…
Identification of kinetic and thermodynamic factors that control crystal nucleation and growth represents a central challenge in materials synthesis. Here we report that apparently defect-free growth of La$_2$MnNiO$_6$ (LMNO) thin films…
Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the…
Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye…
Local and long range structure, optical and photoluminescence properties of sol-gel synthesized Ce1-xNixO2 nanostructures have been studied. The crystal structure, lattice strain and crystallite size have been analyzed. A decrease in…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
Diatomic molecules (e.g., O$_2$) in intense laser field exhibit a peculiar suppressed ionization behavior compared to their companion atoms. Several physical models have been proposed to account for this suppression while no consensus has…
Magnetic order at room temperature induced by atomic lattice defects, like vacancies, interstitials or pairs of them, has been observed in a large number of different nonmagnetic hosts, such as pure graphite, oxides and silicon-based…
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…