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Register a new userCorrelation between site preference of ternary Mn addition in LaAg and superconductivity
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The results of an extensive investigation of structure, surface morphology, composition and the superconducting-normal phase diagram of a new unconventional superconductor LaAg1-cMnc with nominal composition c = 0.0, 0.025, 0.05, 0.1, 0.2 and 0.3, reveal the following. The alloys with c = 0, 0.025 and 0.05 are essentially single phase alloys with the actual Mn concentration, x, same as the nominal one, i.e., c = x, whereas in the alloys with c = 0.1, 0.2 and 0.3, the actual Mn concentration of the majority phase (crystalline grains) is x = 0.050(1), 0.080(1) and 0.100(1), respectively. The ternary Mn addition does not alter the CsCl structure of the parent compound LaAg. Neither a structural phase transition occurs nor a long-range antiferromagnetic order exists at any temperature within the range 1.8K < = T < = 50K in any of the Mn containing alloys. Mn has exclusive La (Ag) site preference in the alloy (alloys) with x = c = 0.025 (x < = 0.05 or c < = 0.1) whereas in the alloy with x = c = 0.05, Mn has essentially no site preference in that all the Mn atoms either occupy the La sites or the Ag sites. In the alloys (alloy) with x < = 0.05 (x = c = 0.025), substitution of Ag (La) by Mn at the Ag (La) sub-lattice sites in LaAg host gives rise to unconventional superconductivity (destroys the conventional phonon-mediated superconductivity prevalent in the parent LaAg compound).
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The site preference and magnetic properties of Zn, Sn and Zn-Sn substituted M-type strontium hexaferrite (SrFe$_{12}$O$_{19}$) have been investigated using first-principles total energy calculations based on density functional theory. The site occupancy of substituted atoms were estimated by calculating the substitution energies of different configurations. The distribution of different configurations during the annealing process at high temperature was determined using the formation probabilities of configurations to calculate magnetic properties of substituted strontium hexaferrite. We found that the magnetization and magnetocrystalline anisotropy are closely related to the distributions of Zn-Sn ions on the five Fe sites. Our calculation show that in SrFe$_{11.5}$Zn$_{0.5}$O$_{19}$, Zn atoms prefer to occupy $4f_1$, $12k$, and $2a$ sites with occupation probability of 78%, 19% and 3%, respectively, while in SrFe$_{11.5}$SnO$_{19}$, Sn atoms occupy the $12k$ and $4f_2$ sites with occupation probability of 54% and 46%, respectively. We also found that in SrFe$_{11}$Zn$_{0.5}$Sn$_{0.5}$O$_{19}$, (Zn,Sn) atom pairs prefer to occupy the ($4f_1$, $4f_2$), ($4f_1$, $12k$) and ($12k$, $12k$) sites with occupation probability of 82%, 8% and 6%, respectively. Our calculation shows that the increase of magnetization and the reduction of magnetic anisotropy in Zn-Sn substituted M-type strontium hexaferrite as observed experimentally is due to the occupation of (Zn,Sn) pairs at the ($4f_1$, $4f_2$) sites.
Under various conditions of the growth process, when the presumably unconventional superconductor Sr$_2$RuO$_4$ (SRO) contains micro-inclusions of Ru metal, the superconducting critical temperature increases significantly. An STEM study shows a sharp interface geometry which allows crystals of SRO and of Ru-metal to grow side by side by forming a commensurate superlattice structure at the interface. In an attempt to shed light as to why this happens, we investigated the atomic structure and electronic properties of the interface between the oxide and the metal micro-inclusions using density functional theory (DFT) calculations. Our results support the observed structure indicating that it is energetically favored over other types of Ru-metal/SRO interfaces. We find that a $t_{2g}$-$e_g$ orbital mixing occurs at the interface with significantly enhanced magnetic moments. Based on our findings, we argue that an inclusion mediated interlayer coupling reduces phase fluctuations of the superconducting order parameter which could explain the observed enhancement of the superconducting critical temperature in SRO samples containing micro-inclusions.
We have investigated the crystal structure of LaOBiPbS3 using neutron diffraction and synchrotron X-ray diffraction. From structural refinements, we found that the two metal sites, occupied by Bi and Pb, were differently surrounded by the sulfur atoms. Calculated bond valence sum suggested that one metal site was nearly trivalent and the other was nearly divalent. Neutron diffraction also revealed site selectivity of Bi and Pb in the LaOBiPbS3 structure. These results suggested that the crystal structure of LaOBiPbS3 can be regarded as alternate stacks of the rock-salt-type Pb-rich sulfide layers and the LaOBiS2-type Bi-rich layers. From band calculations for an ideal (LaOBiS2)(PbS) system, we found that the S bands of the PbS layer were hybridized with the Bi bands of the BiS plane at around the Fermi energy, which resulted in the electronic characteristics different from that of LaOBiS2. Stacking the rock-salt type sulfide (chalcogenide) layers and the BiS2-based layered structure could be a new strategy to exploration of new BiS2-based layered compounds, exotic two-dimensional electronic states, or novel functionality.
In this article we shortly review previous and recently published experimental results that provide evidence for intrinsic, magnetic-impurity-free ferromagnetism and for high-temperature superconductivity in carbon-based materials. The available data suggest that the origin of those phenomena is related to structural disorder and the presence of light elements like hydrogen, oxygen and/or sulfur.
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the pressures required for synthesis of these high Tc superconducting hydrides currently remain extremely high. Here we show the investigation of crystal structures and superconductivity in the La-B-H system under pressure with particle-swarm intelligence structure searches methods in combination with first-principles calculations. Structures with six stoichiometries, LaBH, LaBH3, LaBH4, LaBH6, LaBH7 and LaBH8, were predicted to become stable under pressure. Remarkably, the hydrogen atoms in LaBH8 were found to bond with B atoms in a manner that is similar to that in H3S. Lattice dynamics calculations indicate that LaBH7 and LaBH8 become dynamically stable at pressures as low as 109.2 and 48.3 GPa, respectively. Moreover, the two phases were predicted to be superconducting with a critical temperature (Tc) of 93 K and 156 K at 110 GPa and 55 GPa, respectively. Our results provide guidance for future experiments targeting new hydride superconductors with both low synthesis pressures and high Tc.
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