Pressure induced electronic topological transition in Sb2S3

Pressure induced electronic topological transitions in the wide band gap semiconductor Sb2S3 (Eg = 1.7-1.8 eV) with similar crystal symmetry (SG: Pnma) to its illustrious analog, Sb2Se3, has been studied using Raman spectroscopy, resistivity and the available literature on the x-ray diffraction studies. In this report, the vibrational and the transport properties of Sb2S3 have been studied up to 22 GPa and 11 GPa, respectively. We observed the softening of phonon modes Ag(2), Ag(3) and B2g and a sharp anomaly in their line widths at 4 GPa. The resistivity studies also shows an anomaly around this pressure. The changes in resistivity as well as Raman line widths can be ascribed to the changes in the topology of the Fermi surface which induces the electron-phonon and the strong phonon-phonon coupling, indicating a clear evidence of the electronic topological transition (ETT) in Sb2S3. The pressure dependence of a/c ratio plot obtained from the literature showed a minimum at ~ 5 GPa, which is consistent with our high pressure Raman and resistivity results. Finally, we give the plausible reasons for the non-existence of a non-trivial topological state in Sb2S3 at high pressures.Comment: 24 pages, 6 Figures, 2 tables submitted for publicatio

Flavour symmetry breaking in the kaon parton distribution amplitude

We compute the kaon's valence-quark (twist-two parton) distribution amplitude (PDA) by projecting its Poincare'-covariant Bethe-Salpeter wave-function onto the light-front. At a scale \zeta=2GeV, the PDA is a broad, concave and asymmetric function, whose peak is shifted 12-16% away from its position in QCD's conformal limit. These features are a clear expression of SU(3)-flavour-symmetry breaking. They show that the heavier quark in the kaon carries more of the bound-state's momentum than the lighter quark and also that emergent phenomena in QCD modulate the magnitude of flavour-symmetry breaking: it is markedly smaller than one might expect based on the difference between light-quark current masses. Our results add to a body of evidence which indicates that at any energy scale accessible with existing or foreseeable facilities, a reliable guide to the interpretation of experiment requires the use of such nonperturbatively broadened PDAs in leading-order, leading-twist formulae for hard exclusive processes instead of the asymptotic PDA associated with QCD's conformal limit. We illustrate this via the ratio of kaon and pion electromagnetic form factors: using our nonperturbative PDAs in the appropriate formulae, $F_K/F_\pi=1.23$ at spacelike-$Q^2=17\,{\rm GeV}^2$, which compares satisfactorily with the value of $0.92(5)$ inferred in $e^+ e^-$ annihilation at $s=17\,{\rm GeV}^2$.Comment: 7 pages, 2 figures, 3 table

Tuning the mobility of a driven Bose-Einstein condensate via diabatic Floquet bands

We study the response of ultracold atoms to a weak force in the presence of a temporally strongly modulated optical lattice potential. It is experimentally demonstrated that the strong ac-driving allows for a tailoring of the mobility of a dilute atomic Bose-Einstein condensate with the atoms moving ballistically either along or against the direction of the applied force. Our results are in agreement with a theoretical analysis of the Floquet spectrum of a model system, thus revealing the existence of diabatic Floquet bands in the atom's band spectra and highlighting their role in the non-equilibrium transport of the atoms

Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds

The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semiconductors. The electronic structure of half-metallic ferromagnets in this structure type can then be described as semiconductors with stuffing magnetic ions which have a local moment: For example, 22 electron MnNiSb can be written Mn$^{3+}$[NiSb]$^{3-}$. The tendency in the 18 electron compound for a semiconducting gap -- believed to arise from strong covalency -- is carried over in MnNiSb to a tendency for a gap in one spin direction. Here we similarly propose the systematic examination of 18-electron hexagonal compounds for semiconducting gaps; these would be the "stuffed wurtzite" analogues of the "stuffed zinc blende" half-Heusler compounds. These semiconductors could then serve as the basis for possibly new families of half-metallic compounds, attained through appropriate replacement of non-magnetic ions by magnetic ones. These semiconductors and semimetals with tunable charge carrier concentrations could also be interesting in the context of magnetoresistive and thermoelectric materials.Comment: 11 pages, 6 figures, of which 4 are colou

Magnetic nanostructures by adaptive twinning in strained epitaxial films

We exploit the intrinsic structural instability of the Fe70Pd30 magnetic shape memory alloy to obtain functional epitaxial films exhibiting a self-organized nanostructure. We demonstrate that coherent epitaxial straining by 54% is possible. The combination of thin film experiments and large-scale first-principles calculations enables us to establish a lattice relaxation mechanism, which is not expected for stable materials. We identify a low twin boundary energy compared to a high elastic energy as key prerequisite for the adaptive nanotwinning. Our approach is versatile as it allows to control both, nanostructure and intrinsic properties for ferromagnetic, ferroelastic and ferroelectric materials.Comment: Final version. Supplementary information available on request or at the publisher's websit

Switching of the topologically trivial and non-trivial quantum phase transitions in compressed 1T-TiTe2: Experiments and Theory

We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic compression. We clearly show signatures of two iso-structural transition at 2 GPa and 4 GPa obtained from the minima in c/a ratio concomitant with the phonon linewidth anomalies of Eg and A1g modes at around the same pressures, providing strong indication of unusual electron-phonon coupling associated to these transitions. Resistivity presents nonlinear behavior over similar pressure ranges providing a strong indication of the electronic origin of these pressure driven isostructural transitions. Our data thus provide clear evidences of topological changes at A and L point of the Brillouin zone predicted to be present in the compressed 1T-TiTe2. Between 4 GPa and 8 GPa, the c/a ratio shows a plateau suggesting a transformation from an anisotropic 2D layer to a quasi 3D crystal network. First principles calculations suggest that the 2D to quasi 3D evolution without any structural phase transitions is mainly due to the increased interlayer Te-Te interactions (bridging) via the charge density overlap. In addition to the pressure dependent isostructural phase transitions, our data also evidences the occurrence of a first order structural phase transition from the trigonal (P-3m1) phase at higher pressures. We estimate the start of this structural phase transition to be 8 GPa and the symmetric of the new high-pressure phase to be monoclinic (C2/m).Comment: 22 pages, 11 Figures, 2 Table

Nonequilibrium Phase Diagram of a Driven-Dissipative Many-Body System

We study the nonequilibrium dynamics of a many-body bosonic system on a lattice, subject to driving and dissipation. The time-evolution is described by a master equation, which we treat within a generalized Gutzwiller mean field approximation for density matrices. The dissipative processes are engineered such that the system, in the absence of interaction between the bosons, is driven into a homogeneous steady state with off-diagonal long range order. We investigate how the coherent interaction affects qualitatively the properties of the steady state of the system and derive a nonequilibrium phase diagram featuring a phase transition into a steady state without long range order. The phase diagram exhibits also an extended domain where an instability of the homogeneous steady state gives rise to a persistent density pattern with spontaneously broken translational symmetry. In the limit of small particle density, we provide a precise analytical description of the time-evolution during the instability. Moreover, we investigate the transient following a quantum quench of the dissipative processes and we elucidate the prominent role played by collective topological variables in this regime.Comment: 23 pages, 15 figure

Sub-matrix updates for the Continuous-Time Auxiliary Field algorithm

We present a sub-matrix update algorithm for the continuous-time auxiliary field method that allows the simulation of large lattice and impurity problems. The algorithm takes optimal advantage of modern CPU architectures by consistently using matrix instead of vector operations, resulting in a speedup of a factor of $\approx 8$ and thereby allowing access to larger systems and lower temperature. We illustrate the power of our algorithm at the example of a cluster dynamical mean field simulation of the N\'{e}el transition in the three-dimensional Hubbard model, where we show momentum dependent self-energies for clusters with up to 100 sites