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Register a new userMonoclinic EuSn$_2$As$_2$: A Novel High-Pressure Network Structure
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The layered crystal of EuSn$_2$As$_2$ has a Bi$_2$Te$_3$-type structure in rhombohedral ($Rbar{3}m$) symmetry and has been confirmed to be an intrinsic magnetic topological insulator at ambient conditions. Combining {it ab initio} calculations and emph{in-situ} x-ray diffraction measurements, we identify a new monoclinic EuSn$_2$As$_2$ structure in $C2/m$ symmetry above $sim$14 GPa. It has a three-dimensional network made up of honeycomb-like Sn sheets and zigzag As chains, transformed from the layered EuSn$_2$As$_2$ via a two-stage reconstruction mechanism with the connecting of Sn-Sn and As-As atoms successively between the buckled SnAs layers. Its dynamic structural stability has been verified by phonon mode analysis. Electrical resistance measurements reveal an insulator-metal-superconductor transition at low temperature around 5 and 15 GPa, respectively, according to the structural conversion, and the superconductivity with a textit{T}${rm {_C}}$ value of $sim 4$ K is observed up to 30.8 GPa. These results establish a high-pressure EuSn$_2$As$_2$ phase with intriguing structural and electronic properties and expand our understandings about the layered magnetic topological insulators.
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Raman and combined trasmission and reflectivity mid infrared measurements have been carried out on monoclinic VO$_2$ at room temperature over the 0-19 GPa and 0-14 GPa pressure ranges, respectively. The pressure dependence obtained for both lattice dynamics and optical gap shows a remarkable stability of the system up to P*$sim$10 GPa. Evidence of subtle modifications of V ion arrangements within the monoclinic lattice together with the onset of a metallization process via band gap filling are observed for P$>$P*. Differently from ambient pressure, where the VO$_2$ metal phase is found only in conjunction with the rutile structure above 340 K, a new room temperature metallic phase coupled to a monoclinic structure appears accessible in the high pressure regime, thus opening to new important queries on the physics of VO$_2$.
In this paper we perform a high-pressure study of fergusonite-type HoNbO4. Powder x-ray diffraction experiments and ab initio density-functional theory simulations provide evidence of a phase transition at 18.9(1.1) GPa from the monoclinic fergusonite-type structure (space group I2/a) to another monoclinic polymorph described by space group P21/c. The phase transition is reversible and the high-pressure structural behavior is different than the one previously observed in related niobates. The high-pressure phase remains stable up to 29 GPa. The observed transition involves a change in the Nb coordination number from 4 to 6, and it is driven by mechanical instabilities. We have determined the pressure dependence of unit-cell parameters of both phases and calculated their room-temperature equation of state. For the fergusonite-phase we have also obtained the isothermal compressibility tensor. In addition to the high-pressure studies, we report ambient-pressure Raman and infrared spectroscopy measurements. We have been able to identify all the active modes of fergusonite-type HoNbO4, which have been assigned based upon density-functional theory calculations. These simulations also provide the elastic constants of the different structures and the pressure dependence of the Raman and infrared modes of the two phases of HoNbO4.
We report the magnetic structure of room-temperature-stable, monoclinic Mn$_3$As$_2$ at 3 K and 250 K using neutron powder diffraction measurements. From magnetometry data, the Curie temperature of Mn$_3$As$_2$ was confirmed to be around 270 K. Calorimetry analysis showed the presence of another transition at 225 K. At 270 K, Mn$_3$As$_2$ undergoes a $k = 0$ ferrimagnetic ordering in the magnetic space group $C2/m$ (#12.58) with Mn moments pointing along $b$. Below 225 K, there is a canting of Mn moments in the $ac$ plane which produces a multi-$k$ non-collinear magnetic structure in space group $C2/c$ (#15.85). The components of Mn moments along $b$ follow $k=0$ ordering and the components along $a$ and $c$ have $k = [0 0 frac{1}{2}]$ propagation vector. The change in the magnetic ground state with temperature provides a deeper insight into the factors that govern magnetic ordering in Mn-As compounds.
We report the ac magnetic susceptibility $chi_{ac}$ and resistivity $rho$ measurements of EuFe$_2$As$_2$ under high pressure $P$. By observing nearly 100% superconducting shielding and zero resistivity at $P$ = 28 kbar, we establish that $P$-induced superconductivity occurs at $T_c sim$~30 K in EuFe$_2$As$_2$. $rho$ shows an anomalous nearly linear temperature dependence from room temperature down to $T_c$ at the same $P$. $chi_{ac}$ indicates that an antiferromagnetic order of Eu$^{2+}$ moments with $T_N sim$~20 K persists in the superconducting phase. The temperature dependence of the upper critical field is also determined.
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed crystal structure prediction problem, and recently developed evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary Xtallography) made an important progress in solving it, enabling efficient and reliable prediction of structures with up to ~40 atoms in the unit cell using ab initio methods. Here we review this methodology, as well as recent progress in analyzing energy landscape of solids (which also helps to analyze results of USPEX runs). We show several recent applications - (1) prediction of new high-pressure phases of CaCO3, (2) search for the structure of the polymeric phase of CO2 (phase V), (3) high-pressure phases of oxygen, (4) exploration of possible stable compounds in the Xe-C system at high pressures, (5) exotic high-pressure phases of elements boron and sodium.
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