Related papers: Novel phases in the Fe-Si-O system at terapascal p…

Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…

Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…

Several superconducting transition temperatures in the range of 30-40 K were reported in the recently discovered intercalated FeSe sytem (A1-xFe2-ySe2, A = K, Rb, Cs, Tl). Although the superconducting phases were not yet conclusively…

We report on a comparative study of the crystal structure and the magnetic properties of FeSe1-x (x= 0.00 - 0.15) superconducting samples by neutron powder diffraction and magnetization measurements. The samples were synthesized by two…

In this work we perform a systematic calculation of the Fe-Ta phase diagram to discover novel hard magnetic phases. By using structure prediction methods based on evolutionary algorithms, we identify two new energetically stable magnetic…

We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…

The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the…

A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…

We report a comparative high-pressure study of two fluorite-type rare-earth oxides with increasing configurational entropy, (CePr)O$_{2-{\delta}}$ and (CePrLa)O$_{2-{\delta}}$. Synchrotron-based powder X-ray diffraction and Raman…

BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from…

The electrical resistivity, crystalline structure and electronic properties calculated from the experimentally measured atomic positions of the compound SmFeAsO$_{0.81}$F$_{0.19}$ have been studied up to pressures ~20GPa. The correlation…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…

Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…

Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…

The family of binary compounds composed of magnesium and silicon is rather rich. In addition to the well-known magnesium silicide Mg$_2$Si, other compounds, including MgSi$_2$, Mg$_4$Si$_7$, Mg$_5$Si$_6$, MgSi, and Mg$_9$Si$_5$, have also…

The datasets presented in this article are related to materials research on hard ferromagnet in TM-Fe-Si (TM=Ti, Zr, Hf, V, Nb, and Ta) ternary systems. The motivation for data collection is based on the research paper entitled "Novel hard…

The surprising discovery of tripling the superconducting critical temperature of KFe$_2$As$_2$ at high pressures issued an intriguing question of how the superconductivity in the collapsed tetragonal phase differs from that in the…

We measured the pressure dependence of in-plane resistivity $\rho_{ab}$ in the recently-discovered iron-based superconductor Ca$_{10}$(Ir$_{4}$As$_{8}$)(Fe$_{2-x}$Ir$_{x}$As$_{2}$)$_{5}$, which shows a unique structural phase transition in…

The recently discovered quaternary arsenide oxide superconductor La[O1-xFx]FeAs with the superconducting critical transition temperature (Tc) of 26 K [1], has been quickly expanded to another high-Tc superconducting system beyond copper…