Dirac lines and loop at the Fermi level in the time-reversal symmetry breaking superconductor LaNiGa2

Unconventional superconductors have Cooper pairs with lower symmetries than in conventional superconductors. In most unconventional superconductors, the additional symmetry breaking occurs in relation to typical ingredients such as strongly correlated Fermi liquid phases, magnetic fluctuations, or strong spin-orbit coupling in noncentrosymmetric structures. In this article, we show that the time-reversal symmetry breaking in the superconductor LaNiGa2 is enabled by its previously unknown topological electronic band structure, with Dirac lines and a Dirac loop at the Fermi level. Two symmetry related Dirac points even remain degenerate under spin-orbit coupling. These unique topological features enable an unconventional superconducting gap in which time-reversal symmetry can be broken in the absence of other typical ingredients. Our findings provide a route to identify a new type of unconventional superconductors based on nonsymmorphic symmetries and will enable future discoveries of topological crystalline superconductors.

Plug and Play Electrodeposition Cell: A Case Study of Bismuth Ferrite Thin Films for Photoelectrochemical Water Splitting

In the present study, we designed and fabricated cost-effective miniaturized versatile electrochemical deposition cell, which is found to be at par performance as compared with conventional electrodeposition techniques. A case study is being undertaken for the electrodeposition of varied thickness of bismuth ferrite (BiFeO3) films on FTO glass substrates. X-ray diffraction (XRD) patterns confirms the structural perovskite phase of BiFeO3 (BFO). UV-Visible absorption spectra and Tauc plot of BFO estimates the direct band gap which lies between 1.9 to 2.1 eV. The properties of bismuth ferrite crystal system such as electronic band structure and density of states (DOS) are investigated theoretically. Photoelectrochemical (PEC) water splitting application is carried out to investigate the best performance of BFO films of varied thickness. The best performer (BFO15) working electrode yields a photocurrent density of ~ 35 µA/cm2 at 0.2 V vs RHE under visible LED (light intensity of 100mW/cm2) in neutral 0.5 M Na2SO4 electrolyte. Incident photon to current conversion (IPCE) measurements, electrochemical impedance spectroscopy (EIS) and Mott-Schottky characteristics confirms the best performance of BFO15 photocathode film.

Electron-momentum dependence of electron-phonon coupling underlies dramatic phonon renormalization in YNi2B2C

Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. A broad spectral phonon line shape is often interpreted as a marker of strong electron-phonon coupling associated with Fermi surface nesting, i.e., parallel sections of the Fermi surface connected by the phonon momentum. Alternatively broad phonons are known to arise from strong atomic lattice anharmonicity. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for specific values of electron-momentum, k. We use inelastic neutron scattering, soft x-ray angle-resolved photoemission spectroscopy measurements and ab-initio lattice dynamical and electronic band structure calculations to demonstrate this scenario in the highly anisotropic tetragonal electron-phonon superconductor YNi2B2C. This new scenario likely applies to a wide range of compounds.

Electronic Structure and Magnetism of Pristine, Defected, and Strained Ti2N MXene

From first principles electronic structure calculations, we unravel the evolution of structural, electronic, and magnetic properties of pristine, defected, and strained titanium nitride MXene with different functional groups (-F, -O, -H, and -OH). The formation and cohesive energies reveal their chemical stability. The MAX phase and defect free functionalized MXenes are metallic except for oxygen terminated (Ti 2 NO 2 ) one which is 100% spin polarized half-metallic ferromagnet. The spin-orbit coupling significantly influences the bare MXene (Ti 2 N) to exhibit Dirac topology and band inversion near the high symmetry directions and Fermi level. The strain effect sways the Fermi level thereby shifting it toward lower energy state under compression and toward higher energy state under tensile strain in Ti 2 NH 2 . The Ti 2 NO 2 exhibits exotic electronic structure and magnetic states not only in pristine but also in strained and defected structures. Its half-metallic nature changes to semi-metallic under 1% compression and it is completely destroyed under 2% compression. In single vacancy defect, its band structure remarkably transforms from half-metallic to semi-conducting with large band gap in 12.5% Ti, weakly semi-conducting in 5.5% Ti, and semi-metallic in 12.5% O. The 25% N defect changes it’s half-metallic characteristic to metallic. Further, the 12.5% Co substitution preserves it’s half-metallic character, whereas Mn substitution allows it to convert half-metallic characteristic into weak semi-metallic characteristic preserving ferromagnetism. However, Cr substitution converts half-metallic ferromagnetic state to half-metallic anti-ferromagnetic state. The understanding made here on collective structural stability, and electronic band structure, and magnetic phenomena in novel 2D Ti 2 N derived MXenes open up their possibility in designing them for synthesis and thereby taking to applications.

Novel ultra-hard hexacarbon allotropes from first principles

Novel ultra-hard hexacarbon C6 allotropes are proposed based on crystal chemistry rationale and geometry optimization onto ground state structures. Similar to diamond, the orthorhombic, tetragonal and trigonal C6 are cohesive networks of C4 tetrahedra illustrated by charge density projections exhibiting sp3-like carbon hybridization. All three allotropes are identified as mechanically (elastic constants) and dynamically (phonons) stable. The electronic band structures are characteristic of insulators with large band gaps of 4 to 5 eV, like diamond. From three different models evaluating Vickers hardness HV, all new carbon allotropes are identified as ultra-hard.

Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors

This work is devoted to theoretical investigations of Cd1-xMnxS semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd1-xMnxS (x = 6.25 %; 25 %) supercells and atom relaxation and optimization of the crystal structure were carried out. Electronic band structure and density of states were calculated, the total energy has been defined in antiferromagnetic (AFM) and ferromagnetic (FM) phases. Our calculations show that the band gap increases with the increase in Mn ion concentration. It has been established that Cd or S vacancy in the crystal structure leads to the change of band gap, Fermi level shifts towards the valence or conduction band.

Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

Large improvement in thermoelectric performance of pressure-tuned Mg3Sb2

Because of the modified electronic band structure, the thermoelectric properties of Mg3Sb2 can be improved by pressure tuning.

Piezoelectricity in two-dimensional aluminum, boron and Janus aluminum-boron monochalcogenide monolayers

Piezoelectricity is a property of a material that converts mechanical energy into electrical energy or vice versa. It is known that group-III monochalcogenides, including GaS, GaSe, and InSe, show piezoelectricity in their monolayer form. Piezoelectric coefficients of these monolayers are the same order of magnitude as the previously discovered two-dimensional (2D) piezoelectric materials such as boron nitride (BN) and molybdenum disulfide (MoS2) monolayers. Considering a series of monolayer monochalcogenide structures including boron and aluminum (MX, M =B, Al, X = O, S, Se, Te), we design a series of derivative Janus structures (AlBX2, X = O, S, Se, Te). Ab-initio density functional theory (DFT) and density functional perturbation theory (DFPT) calculations are carried out systematically to predict their structural, electronic, electromechanical and phonon dispersion properties. The electronic band structure analysis indicate that all these 2D materials are semiconductors. The absence of imaginary phonon frequencies in phonon dispersion curves demonstrate that the systems are dynamically stable. In addition, this study shows that these materials exhibit outstanding piezoelectric properties. For AlBO2 monolayer with the relaxed-ion piezoelectric coefficients, d11=15.89(15.87) pm/V and d31=0.52(0.44) pm/V, the strongest piezoelectric properties were obtained. It has large in-plane and out-of-plane piezoelectric coefficients that are comparable to or larger than those of previously reported non-Janus monolayer structures such as MoS2 and GaSe, and also Janus monolayer structures including: In2SSe, Te2Se, MoSeTe, InSeO, SbTeI, and ZrSTe. These results, together with the fact that a lot of similar 2D systems have been synthesized so far, demonstrate the great potential of these materials in nanoscale electromechanical applications.