arXiv subjects

Weiwei Xie

Publications and source records attributed to Weiwei Xie.

At least 127 records · Page 7Linked to original sources

arXiv2017

New 111-type Semiconductor ReGaSi Follows 14e- Rules

Electron-counting rules were applied to understand the stability, structural preference, and physical properties of metal disilicides. Following predictions made by 14 electron counting rules, the ordered semiconductor ReGaSi, the first ternary phase in this system, is proposed and successfully synthesized. It crystallizes with a primitive tetragonal structure (space group P4/nmm) closely related to that of MoSi2-type ReSi2, but with Ga and Si orderly distributed in the unit cell. The band structure, density of states, and crystal orbital calculations confirm the electron count hypothesis to predict new stable compounds. Calculations, based on 14 electrons per ReGaSi units, show a small indirect band gap of ~0.2 eV around Fermi level between full and empty electronic states. Additionally, first-principles calculations confirm the site preference of Ga and Si which is observed through the structural refinement. Experimental magnetic measurements verified the predicted non-magnetic properties of ReGaSi.

cond-mat.mtrl-sci↗

arXiv2017

Prediction of Nontrivial Band Topology and Superconductivity in Mg$_2$Pb

The interplay of BCS superconductivity and nontrivial band topology is expected to give rise to opportunities for creating topological superconductors, achieved through pairing spin-filtered boundary modes via superconducting proximity effects. The thus-engineered topological superconductivity can, for example, facilitate the search for Majorana fermion quasiparticles in condensed matter systems. Here we report a first-principles study of Mg$_2$Pb and predict that it should be a superconducting topological material. The band topology of Mg$_2$Pb is identical to that of the archetypal quantum spin Hall insulator HgTe, while isostructural and isoelectronic Mg$_2$Sn is topologically trivial; a trivial to topological transition is predicted for Mg$_2$Sn$_{1-x}$Pb$_x$ for x~0.77. We propose that Mg$_2$Pb-Mg$_2$Sn quantum wells should generate robust spin-filtered edge currents in analogy to HgTe/CdTe quantum wells. In addition, our calculations predict that Mg$_2$Pb should become superconducting upon electron doping. Therefore, Mg$_2$Pb is expected to provide a practical material platform for studying emergent phenomena arising from the interplay of superconductivity and band topology.

cond-mat.supr-con↗

arXiv2016

MoTe2: A Type-II Weyl Topological Metal

Based on the ab initio calculations, we show that MoTe2, in its low-temperature orthorhombic structure characterized by an X-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the N-th and N+1-th bands, where N is the total number of valence electrons per unit cell. Other WPs and nodal lines between different other bands also appear close to the Fermi level due to a complex topological band structure. We predict a series of strain-driven topological phase transitions in this compound, opening a wide range of possible experimental realizations of different topological semimetal phases. Crucially, with no strain, the number of observable surface Fermi arcs in this material is 2 - the smallest number of arcs consistent with time-reversal symmetry.

cond-mat.mtrl-sci↗

arXiv2016

Superconducting properties of Rh$_{9}$In$_4$S$_4$ single crystals

The synthesis and crystallographic, thermodynamic and transport properties of single crystalline Rh$_{9}$In$_4$S$_4$ were studied. The resistivity, magnetization and specific heat measurements all clearly indicate bulk superconductivity with a critical temperature, $T_{c}\sim$ 2.25 K. The Sommerfeld coefficient $γ$ and the Debye temperature($\varTheta_{\textrm{D}}$) were found to be 34 mJ mol$^{-1}$ K$^{-2}$ and 217 K respectively. The observed specific heat jump, $ΔC/γT_{c}$ = 1.66, is larger than the expected BCS weak coupling value of 1.43. Ginzburg-Landau (GL) ratio of the low temperature GL-penetration depth, $λ_\text{GL}$$\approx$ 5750Å, to the GL-coherence length, $ξ_\text{GL}$$\approx$ 94Å, is large: $κ$ $\sim$ 60. Furthermore, we observed a peak effect in the resistivity measurement as a function of both temperature and magnetic field.

cond-mat.supr-con↗

arXiv2016

The New Superconductor tP-SrPd2Bi2: Structural Polymorphism and Superconductivity in Intermetallics

We consider a system where structural polymorphism suggests the possible existence of superconductivity through the implied structural instability. SrPd2Bi2 has two poly-morphs which can be controlled by the synthesis temperature: a tetragonal form (CaBe2Ge2-type) and a monoclinic form (BaAu2Sb2-type). Though the crystallographic difference between the two forms may at first seem trivial, we show that tetragonal SrPd2Bi2 is superconducting at 2.0 K whereas monoclinic SrPd2Bi2 is not. We rationalize this finding and place it in context with other 1-2-2 phases

cond-mat.supr-con↗

arXiv2016

Differences in chemical doping matter - Superconductivity in Ti1-xTaxSe2 but not in Ti1-xNbxSe2

We report that 1T-TiSe2, an archetypical layered transition metal dichalcogenide, becomes superconducting when Ta is substituted for Ti but not when Nb is substituted for Ti. This is unexpected because Nb and Ta should be chemically equivalent electron donors. Superconductivity emerges near x = 0.02 for Ti1-xTaxSe2, while for Ti1-xNbxSe2, no superconducting transitions are observed above 0.4 K. The equivalent chemical nature of the dopants is confirmed by X-ray photoelectron spectroscopy. ARPES and Raman scattering studies show similarities and differences between the two systems, but the fundamental reasons why the Nb and Ta dopants yield such different behavior are unknown. We present a comparison of the electronic phase diagrams of many electron-doped 1T-TiSe2 systems, showing that they behave quite differently, which may have broad implications in the search for new superconductors. We propose that superconducting Ti0.8Ta0.2Se2 will be suitable for devices and other studies based on exfoliated crystal flakes.

cond-mat.supr-con↗

arXiv2016

Superconductivity in a misfit phase combining a topological crystalline insulator and a layered transition metal dichalcogenide

We report the characterization of the misfit compound (Pb1-xSnxSe2)1.16(TiSe2)2, in which a [100] rocksalt bilayer of Pb1-xSnxSe, which is a topological crystalline insulator in bulk form, alternates with a double layer of the normally non-superconducting layered transition metal dichalcogenide TiSe2. The x dependence of Tc displays a weak dome-like shape with a maximum Tc of 4.5 K at x = 0.2; there is only a subtle change in Tc corresponding to the expected trivial to topological transition in the Pb1-xSnxSe bi-layer. We present a more detailed characterization of the superconductor at x = 0.4, for which the bulk Pb1-xSnxSe phase is in the topological crystalline insulator regime. For this material, the Sommerfeld parameter gamma =11.06 mJ mol-1 K-2, the Debye temperature delta D = 161 K, the normalized specific heat jump value delta C/ gamma Tc = 1.38 and the electron-phonon constant value lambda ep = 0.72, suggesting that (Pb0.6Sn0.4Se)1.16(TiSe2)2 is a BCS-type weak coupling superconductor. This material is of interest for probing the interaction of superconductivity with the surface states of a topological crystalline insulator.

cond-mat.supr-con↗

arXiv2016

Influence of structural distortions on the Ir magnetism in Ba2-xSrxYIrO6 double perovskites

We explore the relative strengths of spin orbit coupling and crystal field splitting in the Ir5+ compounds Ba2-xSrxYIrO6. In the case of strong spin orbit coupling and regular Ir5+ octahedra, one expects a nonmagnetic J = 0 state; in the case of distorted octahedra where crystal field effects dominate, the t2g manifold splits into a magnetic ground state. We report the results of continuously transitioning from the cubic Ba2YIrO6 double perovskite with ideal octahedra to the monoclinic Sr2YIrO6 double perovskite with distorted octahedra. We see no emergence of an enhanced Ir5+ magnetic moment in the series on increasing the structural distortions, as would have been the case for significant crystal field splitting. The near-constant magnetic moment observed through the Ba2-xSrxYIrO6 series reinforces the notion that spin-orbit coupling is the dominant force in determining the magnetism of iridium-oxygen octahedra in perovskite-like structures

cond-mat.str-el↗

arXiv2015

Resonance-state-induced superconductivity at high Indium contents in In-doped SnTe

We report a reinvestigation of superconducting Sn$_{1-x}$In$_{x}$Te at both low and high In doping levels. Analysis of the superconductivity reveals a fundamental change as a function of \textit{x}: the system evolves from a weakly coupled to a strongly coupled superconductor with increasing indium content. Hall Effect measurements further show that the carrier density does not vary linearly with Indium content; indeed at high Indium content, the samples are overall \textit{n}-type, which is contrary to expectations of the standard picture of In$^{1+}$ replacing Sn$^{2+}$ in this material. Density functional theory calculations probing the electronic state of In in SnTe show that it does not act as a trivial hole dopant, but instead forms a distinct, partly filled In 5\textit{s} - Te 5\textit{p} hybridized state centered around E$_F$, very different from what is seen for other nominal hole dopants such as Na, Ag, and vacant Sn sites. We conclude that superconducting In-doped SnTe therefore cannot be considered as a simple hole doped semiconductor.

cond-mat.mtrl-sci↗

arXiv2015

Superconductivity in Hf$_5$Sb$_3$$_-$$_x$Ru$_x$: Are Ru and Sb a critical charge-transfer pair for superconductivity?

We address the hypothesis that in intermetallic compounds, contrary to a long-standing view that considers electron count and crystal structure type as the only significant chemical criteria for the occurrence of superconductivity, consideration of the actual elements present is a third equally important factor. The importance of chemical identity may seem obvious, especially to chemists, but it has not previously been explicitly tested for intermetallic superconductors. Here we test the hypothesis by searching for and finding a new superconductor in the tetragonal symmetry Hf5Sb3-xMx solid solution. This phase is ideal for this study, because M can be many 3d, 4d and 5d transition metals in an M-Sb chain and is a minor elemental constituent. We find superconductivity for M = Ru only. This is the case even when the electron count can be adjusted to the same value with a different transition element within the same structure type. This leads us to propose that, like Cu-O (cuprate superconductors) and Fe-As (iron-pnictide superconductors) in different classes of compounds, Ru and Sb may be a critical element pair for superconductivity in intermetallic phases.

cond-mat.supr-con↗

arXiv2015

Zr$_5$Sb$_3$$_-$$_x$Ru$_x$, a new superconductor in the W$_5$Si$_3$ structure type

We report that at low Ru contents, up to x = 0.2, the Zr$_5$Sb$_3$$_-$$_x$Ru$_x$ solid solution forms in the hexagonal Mn$_5$Si$_3$ structure type of the host (x = 0), but that at higher Ru contents (x = 0.4 - 0.6) the solid solution transforms into the tetragonal W$_5$Si$_3$ structure type. We find that tetragonal Zr$_5$Sb$_2$$_.$$_4$Ru$_0$$_.$$_6$ is superconducting at 5 K, significantly higher than the transition temperature of hexagonal Zr$_5$Sb$_3$ (x = 0), which has a T$_c$ of 2.3 K. In support of a hypothesis that certain structure types are favorable for superconductivity, we describe how the W$_5$Si$_3$ and Tl$_5$Te$_3$ structure types, both of which support superconductivity, are derived from the parent Al$_2$Cu type structure, in which superconductors are also found. Electronic structure calculations show that in Zr$_1$$_0$Sb$_5$Ru, a model for the new superconducting compound, the Fermi level is located on a peak in the electronic density of states.

cond-mat.supr-con↗

arXiv2015

Superconductivity in 3R-Ta1-xMxSe2 (M = W, Mo)

The 3-layer (3R) polytype of TaSe2-xTex shows a superconducting transition temperature that is between 6 and 17 times higher than that of the two-layer (2H) polytype. The remarkable difference in Tc, although clearly associated with a difference in polytype, could have been due to an electronic effect specific to the Te-Se substitution. Here we report that small amounts of Mo or W doping lead to a 2H to 3R polytype transition in Ta1-xMoxSe2 and Ta1-xWxSe2. The 3R polytype materials are again found to have substantially higher Tcs (~ 2 K for Ta0.9W0.1Se2 and Ta0.9Mo0.1Se2) than the 2H material (0.15 K). This eliminates the possibility that any special characteristics of the Te/Se substitution are responsible for the dramatic difference in Tc, and instead shows that a three-layer stacking sequence is strongly preferred for superconductivity over a two-layer stacking sequence in the TaSe2 system.

cond-mat.supr-con↗

arXiv2015

Superconductivity versus structural phase transition in the closely related Bi$_{2} $Rh$ _{3.5}$S$ _{2}$ and Bi$_{2} $Rh$ _{3}$S$ _{2}$

Single crystals of Bi$_{2} $Rh$ _{3}$S$ _{2}$ and Bi$_{2} $Rh$ _{3.5}$S$ _{2}$ were synthesized by solution growth and the crystal structures, thermodynamic and transport properties of both compounds were studied. In the case of Bi$_{2} $Rh$ _{3}$S$ _{2}$, a structural first-order transition at around 165 K is identified by single crystal diffraction experiments, with clear signatures visible in resistivity, magnetization and specific heat data. No superconducting transition for Bi$_{2} $Rh$ _{3}$S$ _{2}$ was observed down to 0.5 K. In contrast, no structural phase transition at high temperature was observed for Bi$_{2} $Rh$ _{3.5}$S$ _{2}$, however bulk superconductivity with a critical temperature, $T_{c}\approx$ 1.7 K was observed. The Sommerfeld coefficient $γ$\ and the Debye temperature($\varTheta_{\textrm{D}}$) were found to be 9.4 mJ mol$^{-1}$ K$^{-2}$ and 209 K respectively for Bi$_{2} $Rh$ _{3}$S$ _{2}$, and 22 mJ mol$^{-1}$ K$^{-2}$ and 196 K respectively for Bi$_{2} $Rh$ _{3.5}$S$ _{2}$. Study of the specific heat in the superconducting state of Bi$_{2} $Rh$ _{3.5}$S$ _{2}$ suggests that Bi$_{2} $Rh$ _{3.5}$S$ _{2}$ is a weakly coupled, BCS superconductor.

cond-mat.supr-con↗

arXiv2015

A new material for probing spin-orbit coupling in Iridates

We report the structure and magnetic properties of a new iridate compound, SrxLa11-xIr4O24, where the d-electron count of Ir and therefore its number of unpaired electrons can be tuned continuously from 5d5 Ir4+ to 5d4 Ir5+, i.e. from SrLa10Ir4O24 to Sr5La6Ir4O24. The IrO6 octahedra in SrxLa11-xIr4O24 are isolated from each other and from other transition elements, minimizing band effects, and the doping is on the framework sites, not the Ir sites, minimizing the effects of disorder. Measurements of the temperature dependent magnetic susceptibility are employed to determine the evolution of the Ir magnetic moment on progressing from 5d5 Ir4+ to 5d4 Ir5+, and are clearly best described by a transition from a J=1/2 to a J=0 Ir magnetic state; that is, the evolution of the magnetic susceptibility shows the dominance of spin-orbit coupling in determining the magnetic properties of a material with highly isolated IrO6 octahedra.

cond-mat.mtrl-sci↗

arXiv2015

Potential ring of Dirac nodes in a new polymorph of Ca$_3$P$_2$

We report the crystal structure of a new polymorph of Ca$_3$P$_2$, and an analysis of its electronic structure. The crystal structure was determined through Rietveld refinements of powder synchrotron x-ray diffraction data. Ca$_3$P$_2$ is found to be a variant of the Mn$_5$Si$_3$ structure type, with a Ca ion deficiency compared to the ideal 5:3 stoichiometry to yield a charge-balanced compound. We also report the observation of a secondary phase, Ca$_5$P$_3$H, in which the Ca and P sites are fully occupied and the presence of interstitial hydride ions creates a closed-shell electron-precise compound. We show via electronic structure calculations of Ca$_3$P$_2$ that the compound is stabilized by a gap in the density of states compared to the hypothetical compound Ca$_5$P$_3$. Moreover, the calculated band structure of Ca$_3$P$_2$ indicates that it should be a three-dimensional Dirac semimetal with a highly unusual ring of Dirac nodes at the Fermi level. The Dirac states are protected against gap opening by a mirror plane in a manner analogous to graphene. The results suggest that further study of the electronic properties of Ca$_3$P$_2$ will be of interest.

cond-mat.mtrl-sci↗

arXiv2015

Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm) as New Dirac Semimetals

We report a new family of ternary 111 hexagonal LnAuSb (Ln = La-Nd, Sm) compounds that, with a 19 valence electron count, has one extra electron compared to all other known LnAuZ compound. The "19th" electron is accommodated by Au-Au bonding between the layers; this Au-Au interaction drives the phases to crystallize in the YPtAs-type structure rather than the more common LiGaGe-type. This is critical, as the YPtAs structure type has the symmetry-allowed band crossing necessary for the formation of Dirac semimetals. Band structure, density of stats, and crystal orbital calculations confirm this picture, which results in a nearly complete band gap between full and empty electronic states and stable compounds; we can thus present a structural stability phase diagram for the LnAuZ (Ln = Ge, As, Sn, Sb, Pb, Bi) family of phases. Those calculations also show that LaAuSb has a bulk Dirac cone below the Fermi level. The YPtAs-type LnAuSb family reported here is an example of the uniqueness of gold chemistry applied to a rigidly closed shell system in an unconventional way.

cond-mat.str-el↗

arXiv2015

Superconducting NbRuB derived through the fragment formalism

We employ the chemical fragment formalism to perform a targeted superconductor search in the Nb-Ru-B system, yielding the orthorhombic metal-rich boride NbRuB, which displays BCS-like superconductivity with a Tc = 3.1 K. NbRuB is derived from the chemical fragments Nb3B2 + Ru3B, in which the Nb3B2 fragment contains B-B dimers and the Ru3B fragment contains isolated B atoms. A charge transfer occurs between the fragments. The results indicate that the fragment formalism is a useful chemical tool for the design of new intermetallic superconductors much the same way as the charge reservoir concept has been a useful chemical tool for the design of new copper oxide superconductors.

cond-mat.supr-con↗

arXiv2015

Polytypism, polymorphism and superconductivity in TaSe2-xTex

Polymorphism in materials often leads to significantly different physical properties - the rutile and anatase polymorphs of TiO2 are a prime example. Polytypism is a special type of polymorphism, occurring in layered materials when the geometry of a repeating structural layer is maintained but the layer stacking sequence of the overall crystal structure can be varied; SiC is an example of a material with many polytypes. Although polymorphs can have radically different physical properties, it is much rarer for polytypism to impact physical properties in a dramatic fashion. Here we study the effects of polytypism and polymorphism on the superconductivity of TaSe2, one of the archetypal members of the large family of layered dichalcogenides. We show that it is possible to access 2 stable polytypes and 2 stable polymorphs in the TaSe2-xTex solid solution, and find that the 3R polytype shows a superconducting transition temperature that is nearly 17 times higher than that of the much more commonly found 2H polytype. The reason for this dramatic change is not apparent, but we propose that it arises either from a remarkable dependence of Tc on subtle differences in the characteristics of the single layers present, or from a surprising effect of the layer stacking sequence on electronic properties that instead are expected to be dominated by the properties of a single layer in materials of this kind.

cond-mat.supr-con↗