Spin Band Research Articles

Electronic structure and magnetism of the triple-layered ruthenate Sr4Ru3O10

We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the experiment and we find that the inclusion of Coulomb Hubbard interaction U applied to the Ru 4d states has dramatic effects on the Fermi surface, which reveal the role of Coulomb interactions and correlated many-body physics. The minority spin bands are mainly empty with Fermi surfaces in the outer areas of the Brillouin zone away from the $\Gamma$ point with bands that disperse steeply upward. The majority spin bands are full or nearly fully occupied and form narrow bands near the Fermi energy around the $\Gamma$ point, which could be the electronic origin of the metamagnetism. The results are in qualitative agreement with recent angle resolved photoemission spectroscopy (ARPES) experiments and show the need for a combined theoretical study and experimental ARPES investigation with better energy resolution to reveal the nature of the narrow bands close to the Fermi-level, which is critical for understanding the exotic magnetic properties observed in this material.

First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu)

The ternary half-Heusler compounds have shown great potential for realizing new 3D topological insulators. With band gap tuning and spin orbit coupling these compounds may undergo topological phase transitions. In present work, we explore the possibility of realizing a topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu). We find that for NaAgO, external strain (∼19%) along with spin–orbit coupling (SOC), is required to achieve band-inversion at Γ high-symmetry point and leads to phase transition from trivial to non-trivial topological insulating phase. In case of NaAuO and NaCuO, non-trivial phase appears in their equilibrium lattice constant, hence only SOC is enough to achieve band-inversion leading to non-trivial topology. The non-centrosymmetric nature of crystal geometry leads to the formation of two twofold degenerate point nodes near the Fermi level.

Electronic Properties of the Weyl Semimetals Co2MnX (X=Si, Ge, Sn)

Using first‐principles electronic structure calculations, it is shown that ferromagnetic Heusler compounds Co2MnX (X = Si, Ge, Sn) present nontrivial topological characteristics and belong to the category of Weyl semimetals. These materials exhibit two topologically interesting band crossings near the Fermi level. These band crossings have complex 3D geometries in the Brillouin zone and are characterized by nontrivial topology as Hopf links and chain‐like nodal lines that are protected by the perpendicular mirror planes. The spin–orbit interaction split these nodal lines into several 0D Weyl band crossings. Unlike previously known topologically nontrivial Heusler materials, these majority spin band crossings lie in or very near to the bandgap of minority spin bands, potentially facilitating experimental observation.

Study of band structure in 76Kr using triaxial projected shell model

The study of neutron-deficient Kr isotopes in mass range [Formula: see text]–80, which is in the transitional region, is quite interesting. These isotopes show different structures, particularly in [Formula: see text] shape coexistence near ground state has been observed. In this work, the multi-quasiparticle triaxial projected shell model (TPSM) is employed to study the high spin band structures and to depict [Formula: see text] deformation in [Formula: see text] nucleus. A triaxial configuration is a superposition of several K-states and the projected states result in various bands originating from the same intrinsic configuration. The yrast-, [Formula: see text]- and 2[Formula: see text] bands are studied and explained in the framework of TPSM approach.

Regulating the Local Spin State and Band Structure in Ni3S2 Nanosheet for Improved Oxygen Evolution Activity

AbstractThe separate modulation of the adsorption of *O and *OOH is challenging in oxygen evolution reaction (OER), which results in a large overpotential and slow kinetics. To balance the adsorption of the two active species, here, a way to regulate the local spin state and band structure simultaneously in Ni3S2 nanosheets is reported. The adequate doping of W heteroatoms causes the electron depletion from the Ni active site, which modulates the spin state of eg electrons, weakening the adsorption of *O. Additionally, the introduction of S vacancies contributes to the upshift of the d band center, which strengthens the adsorption of *OOH. In this manner, the adsorption of Ni3S2 for the active intermediates is optimized, resulting in a considerably improved overpotential of 246 mV at 100 mA cm−2 and a Tafel slope of 66 mV dec−1. This work provides insights into the exploration of OER catalysts through synergistic modulation of the spin state and the band structure.

Spin-Dependent Visible Dyakonov Surface Waves in a Thin Hyperbolic Metamaterial Film.

A Dyakonov surface wave offers a promising way of guiding light in two dimensions with almost no loss but also additional freedom of modulation through the anisotropy at the interface. Here we experimentally demonstrated a spin-dependent Dyakonov surface wave mode propagating in a hyperbolic metamaterial film at a visible frequency. Due to the strong anisotropy of the hyperbolic metamaterial, a Dyakonov type mode shows a large allowed angle band and transverse spin with its direction determined by the orientations of the hyperbolic anisotropy and surface normal, based on which we experimentally observed the photonic spin Hall effect of the surface wave mode. This work enables a new generation of two-dimensional photonic circuits with spin-dependent excitation/detection and modulation devices at the subwavelength level.

Spin gapless semiconductors in antiferromagnetic monolayer HC[formula omitted]N[formula omitted]BN under strain

A density functional study is presented for HC4N3BN monolayer, which is triazine g-C4N3 tailored with H at its graphitic sites and B plus N at vacant sites, under uniaxial or biaxial in-plane strain. For moderate strains up to about ±8 percent, first-principles molecular dynamics simulations prove its thermal stability at room temperature and electronic structure calculations show the persistence of antiferromagnetic ground state of the system. The material undergoes magnetic transitions to ferro- and ferrimagnetic orders respectively at the critical biaxial strain of −8.3% and uniaxial strain of 7.8%. Interestingly, both transitions occur when the electronic structures of strained systems show the character of a spin gapless semiconductor. The combined effect of spin charge transfer and band shifting is proposed as a possible explanation for these transitions. Our finding on this monolayer signifies the importance of strain engineering in designing novel materials for antiferromagnetic spintronics.

Band manipulation and spin texture in interacting moiré helical edges

We develop a theory for manipulating the effective band structure of interacting helical edge states realized on the boundary of two-dimensional time-reversal symmetric topological insulators. For sufficiently strong interaction, an interacting edge band gap develops, spontaneously breaking time-reversal symmetry on the edge. The resulting spin texture, as well as the energy of the the time-reversal breaking gaps, can be tuned by an external moir\'e potential (i.e., a superlattice potential). Remarkably, we establish that by tuning the strength and period of the potential, the interacting gaps can be fully suppressed and interacting Dirac points re-emerge. In addition, nearly flat bands can be created by the moir\'e potential with a sufficiently long period. Our theory provides an unprecedented way to enhance the coherence length of interacting helical edges by suppressing the interacting gap. The implications of this finding for ongoing experiments on helical edge states is discussed.

Mitrofanovite Pt3Te4: A Topological Metal with Termination-Dependent Surface Band Structure and Strong Spin Polarization

Due to their peculiar quasiparticle excitations, topological metals have high potential for applications in the fields of spintronics, catalysis, and superconductivity. Here, by combining spin- and angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy, and density functional theory, we discover surface-termination-dependent topological electronic states in the recently discovered mitrofanovite Pt3Te4. Mitrofanovite crystal is formed by alternating, van der Waals bound layers of Pt2Te2 and PtTe2. Our results demonstrate that mitrofanovite is a topological metal with termination-dependent (i) electronic band structure and (ii) spin texture. Despite their distinct electronic character, both surface terminations are characterized by electronic states exhibiting strong spin polarization with a node at the Γ point and sign reversal across the Γ point, indicating their topological nature and the possibility of realizing two distinct electronic configurations (both of them with topological features) on the surface of the same material.

Is the Lack of Orange Emission Infallible Proof of Unsuccessful Doping of Mn in Quantum Dots?

Manganese (Mn) is one of the most studied transition metal dopants to alter the optical properties of host semiconductor nanocrystals (NCs). In most cases, the doped NCs are characterized by an invariant broad photoluminescence (PL) spectrum at 2.12 eV. The nature of this emission, although thought to be atomic-like, has revealed several dependencies on the host NCs in recent literature that facilitates the energy/charge transfer to a spin and orbital forbidden channel. In this work, we study this transfer as a function of the host band gap and spin–orbit coupling. We demonstrate that while the energy/charge transfer is facilitated by the energy difference between the band gap and Mn excitation energy, the high spin–orbit coupling allows transfer and back transfer of energy/charge, thus giving rise to a tunable higher energy transition even in successful doping of Mn. We use low-temperature PL and gated PL to demonstrate this phenomenon.

Inherited weak topological insulator signatures in the topological hourglass semimetal Nb3XTe6 (X=Si, Ge)

Using spin-resolved and angle-resolved photoemission spectroscopy and first-principles calculations, we have identified bulk band inversion and spin polarized surface state evolved from a weak topological insulator (TI) phase in van der Waals materials Nb3XTe6 (X = Si, Ge). The fingerprints of weak TI homologically emerge with hourglass fermions, as multi nodal chains composed by the same pair of valence and conduction bands gapped by spin orbit coupling. The novel topological state, with a pair of valence and conduction bands encoding both weak TI and hourglass semimetal nature, is essential and guaranteed by nonsymmorphic symmetry. It is distinct from TIs studied previously based on band inversions without symmetry protections.

Optoelectronic superlattices based on 2D transition metal dichalcogenides

Optoelectronic superlattices are proposed based on two-dimensional transition metal dichalcogenides, which can be realized by periodically superimposed, interlaced, or alternate modulations of the gate voltage and the off-resonant right circularly polarized light. Owing to the huge band gap and spin–orbit coupling, the propagation of electrons through the gate tunable WSe2 superlattice under the optical field becomes highly valley-dependent, i.e., the transmission and conductance are suppressed for the K valley but enhanced remarkably for the K′ valley. Moreover, it is shown that the properties of the line-type resonant peaks are extremely sensitive to the valley and spin degrees of freedom, the period number of superlattice, and the mode of modulated external fields and can be further drastically adjusted by the width of the modulated region. This work may shed light on potential applications of the optoelectronic superlattices in the fields of valleytronics and spintronics.

TB2J: A python package for computing magnetic interaction parameters

We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from the results of density functional calculations. The program is based on the Green’s function method with the local rigid spin rotation treated as a perturbation. As input, the package uses the output of either Wannier90, which is interfaced with many density functional theory packages, or of codes based on localized orbitals. One of the main interests of the code is that it requires only one first-principles electronic structure calculation in the non-relativistic case (or three in the relativistic case) and from the primitive cell only to obtain the magnetic interactions up to long distances, instead of first-principles calculations of many different magnetic configurations and large supercells. The output of TB2J can be used directly for the adiabatic magnon band structure and spin dynamics calculations. A minimal user input is needed, which allows for easy integration into high-throughput workflows. Program summaryProgram Title: TB2JCPC Library link to program files:https://doi.org/10.17632/dm45fcn69d.1Developer’s repository link:https://github.com/mailhexu/TB2JCode Ocean capsule:https://codeocean.com/capsule/6486145Licensing provisions: BSD 2-clauseProgramming language: PythonNature of problem: TB2J is a package for the computing of parameters in the extended Heisenberg model of the magnetic interaction, including the isotropic exchange, anisotropic exchange and Dzyaloshinskii–Moriya interactions from first principles result. It can make use of the Wannier function Hamiltonian, which can be constructed from many first principles codes, or localized orbital based codes.Solution method: It uses the magnetic force theorem and takes the rigid spin rotation as a perturbation to the electronic structure. The energy variation is calculated from the Green’s functions from tight-binding like Hamiltonian based on Wannier functions or localized orbitals.Additional comments including restrictions and unusual features: Isotropic exchange, anisotropic exchange, and Dzyaloshinskii–Moriya interactions can all be computed with the input of many DFT codes through the interface of Wannier90, or directly from localized orbital codes. The magnetic interaction parameters up to any distance can be computed from one DFT calculation. A minimum user-input is required which provides a black-box like experience. It generates output for several spin dynamics codes and thus bridges the first principles electronic structure simulation with the large scale spin dynamics simulation.

Anisotropic strain effect on structural and electronic properties in WSe2/ZnO mixed-dimensional heterostructure

Mixed-heterostructures have received much attention due to their broader application in functional devices. Here, we investigate the strain effect on structural and electronic properties of 2D WSe2/1D ZnO nanoribbon (WSe2/ZnO-NR) mixed-dimensional heterostructure including the armchair ZnO nanoribbon (a-ZnO-NR) and zigzag ZnO nanoribbon (z-ZnO-NR) on WSe2 layer by using the first principles calculation. The results show that the binding strength of WSe2/ZnO-NR is enhanced. Remarkably, the WSe2/ZnO-NR presents anisotropic electronic properties under strain effect. Firstly, whether the WSe2/a-ZnO-NR is passivated by hydrogens or not, they always show type-I direct band gap alignment. After the strain applied, the band structures are transformed into type-II band alignment, promoting the separation of photogenerated electron-hole pairs. For WSe2/z-ZnO-NR, it exhibits type-II band alignment. The strain engineering can effectively modulate the band gap of WSe2/z-ZnO-NR. When the edge of z-ZnO-NR is not passivatied, the WSe2/z-ZnO-NR shows spin polarized band structure with a narrow gap. The band gap and spin polarization can be tuned by strain. The projected band structures reveal that the WSe2/z-ZnO-NR not only forms type-II band alignment, but also realizes the separation of different spin states. This work provides useful guide for designing photoelectronic devices experimentally.

Emergence of −s, −p–d band inversion in zincblende gold iodide topological insulator and its thermoelectric properties

We employ first-principles calculations to investigate the topological states (TS) and thermoelectric (TE) transport properties of three dimensional (3D) gold iodide (AuI) which belongs to the zincblende family. We explore, semi-metal (SM) to topological conductor (TC) and topological insulator (TI) phase transitions. Under pristine conditions, AuI exhibits Dirac SM nature but, under the influence of mild isotropic compressive pressure the system undergoes electronic quantum phase transition driving it into non-trivial topological state. This state exhibits Dresselhaus like band spin splitting leading to a TC state. In order to realize TI state from the SM state, we break the cubic symmetry of the system by introducing a compressive pressure along (001) crystal direction. The non-trivial TI nature of the system is characterized by the emergence of robust surface states and the invariant ν 0 = 1 which indicates a strong TI nature. A novel facet of the phase transition discussed here is, the −s and −p, −d orbital band inversion mechanism which is unconventional as compared to previously explored TI families. This mechanism unravels new path by which TI materials can be predicted. Also, we investigated the lattice and electronic contributions to the TE transport properties. We characterize the TE performance by calculating the figure of merit (zT) and find that, at room temperature (300 K) and for a fixed doping concentration (i.e., n = 1 × 1019 cm−3) the zT is 0.55 and 0.53 for electrons and holes respectively. This is quite remarkable since, higher values of zT are generally predicted at higher temperature scales whereas, zT values as in the present case are desired at room temperatures for various energy applications. The manifestation of non-trivial TS governed by the unconventional band inversion mechanism and the TE properties of AuI make it a unique multi-functional candidate with probable thermoelectric and spintronic applications.

Tailoring the electronic structure and magnetic properties of pyrochlore Co2Ti1−x Ge x O4: a GGA + U ab initio study

We report the electronic structure and magnetic properties of Co2Ti1−x Ge x O4 (0 ⩽ x ⩽ 1) spinel by means of the first-principle methods of density functional theory involving generalized gradient approximation along with the on-site Coulomb interaction (U eff) in the exchange-correlation energy functional. Special emphasis has been given to explore the site occupancy of Ge atoms in the spinel lattice by introducing the cationic disorder parameter (y) which is done in such a way that one can tailor the pyrochlore geometry and determine the electronic/magnetic structure quantitatively. For all the compositions (x), the system exhibits weak tetragonal distortion (c/a ≠ 1) due to the non-degenerate and states (e g orbitals) of the B-site Co. We observe large exchange splitting (ΔEX ∼ 9 eV) between the up and down spin bands of t 2g and e g states, respectively, of tetrahedral and octahedral Co2+ (4A2(g)(F)) and moderate crystal-field splitting (ΔCF ∼ 4 eV) and the Jahn–Teller distortion (ΔJT ∼ 0.9 eV). These features indicate the strong intra-atomic interaction which is also responsible for the alteration of energy band-gap (1.7 eV ⩽ E g ⩽ 3.3 eV). The exchange interaction (J BB ∼ −4.8 meV, for (x, y) = (0.25, 0)) between the Co2+ dominates the overall antiferromagnetic behaviour of the system for all ‘x’ as compared to J AA (∼−2.2 meV, for (x, y) = (0.25, 0)) and J AB (∼−1.8 meV, for (x, y) = (0.25, 0)). For all the compositions without any disorderness in the system, the net ferrimagnetic moment (Δμ) remains constant, however, increases progressively with increasing x due to the imbalance of Co spins between the A- and B-sites.

Geometrical Hall effect and momentum-space Berry curvature from spin-reversed band pairs

When nanometric, noncoplanar spin textures with scalar spin chirality (SSC) are coupled to itinerant electrons, they endow the quasiparticle wavefunctions with a gauge field, termed Berry curvature, in a way that bears analogy to relativistic spin-orbit coupling (SOC). The resulting deflection of moving charge carriers is termed geometrical (or topological) Hall effect. Previous experimental studies modeled this signal as a real-space motion of wavepackets under the influence of a quantum-mechanical phase. In contrast, we here compare the modification of Bloch waves themselves, and of their energy dispersion, due to SOC and SSC. Using the canted pyrochlore ferromagnet Nd$_2$Mo$_2$O$_7$ as a model compound, our transport experiments and first-principle calculations show that SOC impartially mixes electronic bands with equal or opposite spin, while SSC is much more effective for opposite spin band pairs.

Constructed Z-Scheme g-C3N4/Ag3VO4/rGO Photocatalysts with Multi-interfacial Electron-Transfer Paths for High Photoreduction of CO2.

Z-scheme g-C3N4/Ag3VO4/reduced graphene oxide (rGO) photocatalysts with multi-interfacial electron-transfer paths enhancing CO2 photoreduction under UV-vis light irradiation were successfully prepared by a hydrothermal process. Transmission electron microscope images displayed that the prepared photocatalysts have a unique 2D-0D-2D ternary sandwich structure. Photoelectrochemical characterizations including TPR, electrochemical impedance spectroscopy, photoluminescence, and linear sweep voltammetry explained that the multi-interfacial structure effectively improved the separation and transmission capabilities of photogenerated carriers. Electron spin resonance spectroscopy and band position analysis proved that the electron-transfer mode of g-C3N4/Ag3VO4 meets the Z-scheme mechanism. The introduction of rGO provided more electron-transfer paths for the photocatalysts and enhanced the stability of Ag-based semiconductors. In addition, the π-π conjugation effect between g-C3N4 and rGO further improved the generation and separation efficiency of photogenerated electron-hole pairs. Then, the multiple channels (Ag3VO4 → CN, Ag3VO4 → rGO → CN, and rGO → CN) due to the 2D-0D-2D structure greatly improving the photocatalytic CO2 reduction ability have been discussed in detail.

Band structure regulation in Fe-doped MgZnO by initial magnetic moments.

ZnO-based diluted magnetic semiconductors have high prospects in spintronics applications. In this study, the electronic and magnetic properties of Fe-doped MgZnO are studied by density functional theory calculations. The investigations of the band structure, total density of states, and projected density of states revealed a strong correlation between Mg and O atoms in addition to the magnetism and impurity level generated by the Fe atoms. In the spin charge density and band structure of 2.78% Fe-doped MgZnO, Fe atoms always cause paramagnetic coupling with oxygen atoms bonded around them, and when the initial magnetic moments were parallel, the band gap is broadened in the opposite channel. On the contrary, when the initial magnetic moments are anti-parallel, the band gap is narrowed in both the spin-up and spin-down channels. This shows that the initial magnetic moments have a great influence on the band structure, giving another way to tune the gap dynamically.

Valley Orientation of Electrons and Excitons in Atomically Thin Transition Metal Dichalcogenide Monolayers (Brief Review)

The main aspects of physical phenomena associated with the optical orientation of the spin and valley degrees of freedom in transition metal dichalcogenide monolayers and in van der Waals heterostructures based on them have been briefly reviewed. Owing to features of the band structure and spin–orbit coupling in such systems, circularly polarized light induces optical transitions in different valleys K+ and K– of the Brillouin zone; consequently, the optical orientation of charge carriers and excitons is accompanied by their valley polarization. The main features of the band structure of transition metal dichalcogenide monolayers, excitonic effects, and results of theoretical studies of the valley orientation of excitons and electrons at one-photon absorption have been reported. The linear–circular dichroism and valley orientation of free charge carriers and excitons at multiphoton absorption have been studied. Effects associated with the trigonal symmetry of monolayers, including the inversion of valley polarization at two-photon transitions and the second harmonic generation, have been discussed. The considered theoretical models have been illustrated by experimental data.