Related papers: Novel phases in the Fe-Si-O system at terapascal p…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…
We report on the synthesis and physical properties of the new ternary intermetallic Ce$_2$Rh$_2$Ga. Its formation and dimorphism have been investigated by powder and single crystal X-ray diffractometry, as well as by differential thermal…
The monolayer FeSe with a thickness of one unit cell grown on a single-crystal SrTiO$_{3}$ substrate (FeSe/STO) exhibits striking high-temperature superconductivity with transition temperature $T_{c}$ over 65K reported by recent…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
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…
We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe2As2, BaFe2As2, and (Ba0.55K0.45)Fe2As2, by means of measurements of electrical…
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…
Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…
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…
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…
A rich variety of Fermi systems condense by forming bound pairs, including high temperature [1] and heavy fermion [2] superconductors, Sr2RuO4 [3], cold atomic gases [4], and superfluid 3He [5]. Some of these form exotic quantum states…
Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure…
Silicon carbide has excellent physical properties, such as high stability, thermal conductivity, and mechanical strength. It has been widely used in high-power devices, catalysis, material processing, and other fields and is of great…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
TaAs as one of the experimentally discovered topological Weyl semimetal has attracted intense interests recently. The ambient TaAs has two types of Weyl nodes which are not on the same energy level. As an effective way to tune lattice…
Transmission M\"ossbauer spectra for 14.41-keV transition in 57Fe were obtained for chalcopyrite-type (Cu-Fe-S2) ternary nanocrystals stabilized by long aliphatic chain ligands. These systems could be considered as isolated hard…
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…
Monolayer FeSe grown on SrTiO$_3$ (FeSe/STO) is an interfacial high temperature superconductor distinctively different from bulk FeSe. Due to the fragility of this two-dimensional system in the atmosphere, the investigation of its intrinsic…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…