Related papers: Interdiffusion study in group IVB, VB and VIB refr…
In this paper we report the comparative study of superconductivity by 3d (Co), 4d (Rh), 5d (Ir) element doping in SmFeAsO. X-ray diffraction patterns indicate that the material has formed the ZrCuSiAs-type structure with a space group…
High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
Electron diffraction through a thin patterned silicon membrane can be used to create complex spatial modulations in electron distributions by varying the intensity of different reflections using parameters such as crystallographic…
In this work, we present new calculations of the observables associated with synthetic metal and HI absorption lines in the spectra of high redshift quasars, inspired by questions and limitations raised in work with a uniform Haardt-Madau…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often…
We present a structural and high frequency (8.72GHz) electrical characterization of sputter deposited Ti/W, Ti/Ru and Mo/Ti metallic multilayers for potential application as acoustic Bragg reflectors. We prove that all metallic multilayers…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Interdiffusion phenomena between adjacent materials are highly prevalent in semiconductor device architectures and can present a major reliability challenge for the industry. To fully capture and better understand these phenomena,…
Multiferroic bismuth ferrite Bi_2Fe_4O_9 (BFO) ceramic was synthesized by conventional solid state reaction route. X-ray diffraction and Rietveld refinement show formation of single phase ceramic with orthorhombic crystal structure (space…
Synthesis of new materials demands structural analysis tools suited to the particularities of each system. Van der Waals (vdW) materials are fundamental in emerging technologies of spintronics and quantum information processing, in…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
Diffusion couple technique is an efficient tool for the estimating the chemical diffusion coefficients. Typical experimental uncertainties of the composition profile measurements complicate a correct determination of the interdiffusion…
We report measurements of the temperature dependence specific heat, magnetic susceptibility in single crystals of the series of intermetallic compounds Tb$_{1-x}$Y$_x$RhIn$_5$ (nominal concentrations $x= 0.15, 0.30, 0.40, 0.50$ and $0.70$).…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Liquid crystal based technologies have found considerably diversified uses and areas of application over the last few decades, proving to be excellent materials for tunable optical elements from visible to near-infrared frequencies.…
We present a comprehensive dynamical mean field study of the triangular lattice moir\'e Hubbard model, which is believed to represent the physics of moir\'e bilayer transition metal dichalcogenides. In these materials, important aspects of…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…