Related papers: First-principles predicted low-energy structures o…

The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…

We report the structural and magnetic properties of a new class of cobaltates with the chemical formula (BaSr)4-xLa2xCo4O15 (x = 0, 0.5 and 1). These compounds crystallize in a hexagonal structure in which cobalt ions are distributed among…

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…

The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…

Early quantum mechanical models suggested that pressure drives solids towards free-electron metal behavior where the ions are locked into simple close-packed structures. The prediction and subsequent discovery of high-pressure electrides…

Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…

Helium atoms are strongly attracted to the interstitial channels within a bundle of carbon nanotubes. The strong corrugation of the axial potential within a channel can produce a lattice gas system where the weak mutual attraction between…

RF plasma assisted MBE growth of Scandium Nitride (ScN) thin films on GaN (0001)/SiC, AlN (0001)/Al2O3 and on 6H-SiC (0001) hexagonal substrates is found to lead to a face centered cubic (rock-salt) crystal structure with (111) out-of-plane…

We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…

Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…

Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on Al(001) are analysed; namely, the metastable hollow-site…

We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…

Ab initio calculations have been performed to clarify the primary behaviors of He atoms in vanadium and to generate the database for the development of the interatomic potential for V-He system within the framework of the"s-band"model.The…

We report the electrochemical performance of nanostructures of Na$_{0.66}$V$_4$O$_{10}$ as cathode material for rechargeable batteries. The Rietveld refinement of room temperature x-ray diffraction pattern shows the monoclinic phase with…

CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…

Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…

I used x-ray grazing incidence diffraction to measure the spatial correlations between sodium ions adsorbed with Bjerrum's density at the surface of a monodispersed 22-nm-particle colloidal silica solution stabilized by NaOH with a total…

An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…

Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…

The sodium reordering in NaxCoO2 in the vicinity of room temperature is rationalized at high x in terms of phase transitions between square and striped phases. A striking hexagon-of-hexagons diffraction pattern observed for x=0.78 can be…