相关论文: Structure and stability of 7:3 rare earth oxide-ph…

The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…

Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition…

Using evolutionary crystal structure prediction algorithm USPEX, we showed that at pressures of the Earth's lower mantle CaAl2O4 is the only stable calcium aluminate. At pressures above 7.0 GPa it has the CaFe2O4-type structure and space…

Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…

In this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula RCrO3, where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were…

We report a temperature-composition phase diagram for the chemically disordered and CeO2-LA2O3 high entropy oxides (HEOs), where LA denotes equimolar Y, La, Sm, and Pr, delineating stability regions for bixbyite, disordered fluorite, and…

The self-interaction-corrected local-spin-density approximation is used to describe the electronic structure of dioxides, REO$_2$, and sesquioxides, RE$_2$O$_3$, for the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho. The…

We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…

The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…

Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…

We investigated the structural evolution and optical properties of beta-Ga2O3 crystals implanted with different rare-earth (RE) ions using channeling Rutherford Backscattering Spectrometry, Positron Annihilation, Photoluminescence, and…

We perform a symmetry analysis of the zero-temperature instabilities of the tetragonal phase of Ca3Mn2O7 and Ca3Ti2O7 which is stable at high temperature. We introduce order parameters to characterize each of the possible lattice…

Rare earth nickelates RENiO3 which attract interest due to their sharp metal-insulator phase transition, are instable in bulk form due to the necessity of an important oxygen pressure to stabilize Ni in its 3+ state of oxidation. Here, we…

Six high-entropy rare earth tetraborides of the tetragonal UB4-prototyped structure have been successfully synthesized for the first time. The specimens are prepared from elemental precursors via high-energy ball mill and in-situ reactive…

A new-type structural transition has been found in Li2RuO3 with honeycomb lattice of edge-sharing RuO6-octahedra. With decreasing temperature T, the electrical resistivity exhibits an anomalous increase at T=Tc~540 K, suggesting the (metal…

A comprehensive study of the structural properties of the heavily investigated rare-earth A2Ir2O7 series under extreme conditions is presented. The series is covered by studying iridates with A = Pr, Sm, Dy-Lu. Temperature- and…

Tellurium trioxide, TeO3, is the only example of a trioxide adopting at ambient conditions the VF3-type structure (a distorted variant of the cubic ReO3 structure). Here we present a combined experimental (Raman scattering) and theoretical…

Bulk rhenium trioxide (ReO3) has an unusually high electrical conductivity and, being nanosized, has promising catalytic properties. However, the production of pure ReO3 thin films is challenging due to the difficulty to stabilize rhenium…

In this paper, we investigated the electronic structure of some endohedral fullerenes containing rare earth nitride and the stability of their benzyne-adducts by PM7, the semiempirical Hatree-Fock method.

Electronic structure calculations are carried out to estimate the heats of formation of rare-earth orthophosphates from their oxides. The calculated heats of formation are systematically about 40 kJ/mol less exothermic than the measured…