Related papers: Cs in high oxidation states and as a p-block eleme…
We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated…
Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness.…
We present a combined experimental and computational first-principles study of the superionic and structural properties of CaF2 at high P-T conditions. We observe an anomalous superionic behavior in the low-P fluorite phase that consists in…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
Much of our understanding of the internal structure of the Sun derives from so-called standard theoretical solar models. Unfortunately, none of those models agrees completely with observation. The discrepancy is commonly associated with…
Uranium and plutonium's 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (eg. the six different allotropes of…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Colloidal particles self assemble into a wide range of structures under external AC electric fields due to induced dipolar interactions [Yethiraj and Van Blaaderen Nature 421 513 (2003)]. As a result of these dipolar interactions, at low…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…
The electronic structure of cerium oxide is investigated here using a combination of ab initio one-electron theory and many-body physics, with emphasis on the nature of the 4f electron shell of cerium ions. We propose to use the…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
It is shown that the qualitative model of the high-temperature superconductivity suggested earlier for cuprates and doped picene and based on the idea that the valence electron state depends on the character of the chemical bonds they form…
In this work, we employed \textit{ab initio} methods combined with evolutionary algorithms for searching stable structures for fluorine in the terapascal (TPa) regime. We performed several structural searches using the USPEX code, at…
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Prediction of the glass forming ability (GFA) of alloys remains a major challenge. We are not able to predict the composition dependence of the GFA of even binary alloys. To investigate the effect of each element's propensity to form…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
On account of the rapid development of noble gas chemistry in the past half-century both xenon and krypton compounds can now be isolated in macroscopic quantities. The same though does not hold true for the next lighter group 18 element,…
The noble elements constitute the simplest group in the periodic table. At low temperatures or high pressures, the liquid phase solidifies into a face-centered cubic crystal structure (except helium). In the companion paper, we investigated…