Topological phonons and electronic structure of Li2BaSi class of semimetals.

Extension of the topological concepts to the bosonic systems has led to the prediction of topological phonons in materials. Here we discuss the topological phonons and electronic structure of Li2BaX (X = Si, Ge, Sn, and Pb) materials using first-principles theoretical modelling. A careful analysis of the phonon spectrum of Li2BaX reveals an optical mode inversion with the formation of nodal line states in the Brillouin zone. Our electronic structure results reveal a double band inversion at the Γ point with the formation of inner nodal-chain states in the absence of spin-orbit coupling (SOC). Inclusion of the SOC opens a materials-dependent gap at the band crossing points and transitions the system into a trivial insulator state. We also discuss the lattice thermal conductivity and transport properties of Li2BaX materials. Our results show that coexisting phonon and electron nontrivial topology with robust transport properties would make Li2BaX materials appealing for device applications.

Competing magnetic interactions and magnetocaloric effect in Ho5Sn3.

The rare-earth intermetallic compound Ho5Sn3demonstrates fascinating magnetic properties, which include temperature-driven multiple magnetic transitions and field-driven metamagnetism. We address the magnetic character of this exciting compound through a combined experimental and theoretical studies. Ho5Sn3orders antiferromagnetically below 28 K, and shows further spin reorientation transitions at 16 K and 12 K. We observe a sizable amount of low-temperature magnetocaloric effect (MEC) in Ho5Sn3with a maximum value of entropy change ΔS= -9.5 J Kg-1 K-1for an applied field ofH= 50 kOe at around 30 K. The field hysteresis is almost zero above 15 K where the MEC is important. Interestingly, ΔSis found to change its sign from positive to negative as the temperature is increased above about 8 K, which can be linked to the multiple spin reorientation transitions. The signature of the metamagnetism is visible in the ΔSversusHplot. The magnetic ground state, obtained from the density functional theory based calculation, is susceptible to the effective Coulomb interaction (Ueff) between electrons. Depending upon the value ofUeff, the ground state can be ferromagnetic or antiferromagnetic. The compound shows large relaxation (14% change in magnetisation in 60 min) in the field cooled state with a logarithmic time variation, which may be connected to the competing magnetic correlations observed in our theoretical calculations. The competing magnetic ground states are equally evident from the small value of the paramagnetic Curie-Weiss temperature.

Unveiling the Mechanisms Ruling the Efficient Hydrogen Evolution Reaction with Mitrofanovite Pt3Te4.

By means of electrocatalytic tests, surface-science techniques and density functional theory, we unveil the physicochemical mechanisms ruling the electrocatalytic activity of recently discovered mitrofanovite (Pt3Te4) mineral. Mitrofanovite represents a very promising electrocatalyst candidate for energy-related applications, with a reduction of costs by 47% compared to pure Pt and superior robustness to CO poisoning. We show that Pt3Te4 is a weak topological metal with the Z2 invariant, exhibiting electrical conductivity (∼4 × 106 S/m) comparable with pure Pt. In hydrogen evolution reaction (HER), the electrode based on bulk Pt3Te4 shows a very small overpotential of 46 mV at 10 mA cm-2 and a Tafel slope of 36-49 mV dec-1 associated with the Volmer-Heyrovsky mechanism. The outstanding ambient stability of Pt3Te4 also provides durability of the electrode and long-term stability of its efficient catalytic performances.

Observation of gapped state in rare-earth monopnictide HoSb.

The rare-earth monopnictide family is attracting an intense current interest driven by its unusual extreme magnetoresistance (XMR) property and the potential presence of topologically non-trivial surface states. The experimental observation of non-trivial surface states in this family of materials are not ubiquitous. Here, using high-resolution angle-resolved photoemission spectroscopy, magnetotransport, and parallel first-principles modeling, we examine the nature of electronic states in HoSb. Although we find the presence of bulk band gaps at the [Formula: see text] and X-symmetry points of the Brillouin zone, we do not find these gaps to exhibit band inversion so that HoSb does not host a Dirac semimetal state. Our magnetotransport measurements indicate that HoSb can be characterized as a correlated nearly-complete electron-hole-compensated semimetal. Our analysis reveals that the nearly perfect electron-hole compensation could drive the appearance of non-saturating XMR effect in HoSb.