Related papers: Towards understanding the special stability of ${\…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
Using the method of small signal analysis, we study the application potential of relativistic electron beams in split-cavity oscillators (SCO's). A beam-energy change in the SCO as a function of the initial energy of a relativistic beam is…
The filled skutterudite compound SmOs_{4}Sb_{12} was prepared in single crystal form and characterized. The SmOs_{4}Sb_{12} crystals have the LaFe_{4}P_{12}-type structure with lattice parameter a = 9.3085 Angstroms. Specific heat…
We present a detailed mean-field study to address the fundamental discrepancy in the ground state magnetization of $\mathrm{Sr_{2}CoO_{4}}$ (SCO). In contrast to the ferromagnetic metallic ground state obtained from density functional…
High-temperature superconductor $Bi_{2}Sr_{2}CaCu_{2}O_{8}+x$ has been investigated by the high-resolution electron microscope (HREM) and the photodensitometric technique in order to resolve the sub-atomic shifts in the modulated structure.…
Unconventional ferroelectricity, robust at reduced nanoscale sizes, exhibited by hafnia-based thin-films presents tremendous opportunities in nanoelectronics. However, the exact nature of polarization switching remains controversial. Here,…
By using the arc-melting method, we successfully synthesized the compound Sc$_{0.5}$Zr$_{0.5}$Co with the space group of $Pm$-$3m$. Both the resistivity and magnetic susceptibility measurements reveal a phase transition at about 86 K. This…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We model the intensity of emission lines from the CO molecule, based on hydrodynamic simulations of spirals, mergers, and high-redshift galaxies with very high resolutions (3pc and 10^3 Msun) and detailed models for the phase-space…
To elucidate the underlying nature of the hidden order (HO) state in heavy-fermion compound URu2Si2, we measure electrical transport properties of ultraclean crystals in a high field/low temperature regime. Unlike previous studies, the…
Low as well as high-temperature electron and x-ray diffraction studies have been carried out on a rare-earth free B-site disordered electron-doped manganite SrMn0.875.Mo0.125O3-{\delta} in the temperature range of 83K to 637K. These studies…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…
The 5d pyrochlore oxide superconductor Cd2Re2O7 (CRO) has attracted significant interest as a spin-orbit-coupled metal (SOCM) that spontaneously undergoes a phase transition to an odd-parity multipole phase by breaking the spatial inversion…
Solar thermochemical hydrogen generation (STCH) is a promising approach for eco-friendly H2 production, but conventional STCH redox compounds often suffer from thermodynamic and kinetic limitations with limited tunability. Expanding from…
We describe Na0.67Mn0.625Fe0.25Co0.125O2 (NMFCO), a P2-type sodium-ion battery cathode. Our composition, with significantly less Co than in an earlier study, shows discharge capacity close to 190 mAhg-1 and specific energy density exceeding…
Motivated by the non-Fermi liquid (NFL) phase in solvable Hatsugai-Kohmoto (HK) model and ubiquitous quantum oscillation (QO) phenomena observed in strongly correlated electron systems, e.g. cuprate high-Tc superconductor and topological…
CO(J=1-0) line emission is a widely used observational tracer of molecular gas, rendering essential the X_CO factor, which is applied to convert CO luminosity to H_2 mass. We use numerical simulations to study how X_CO depends on numerical…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…