Band Splitting Research Articles

Correlated topological flat bands in rhombohedral graphite

Flat bands and nontrivial topological physics are two important topics of condensed matter physics. With a unique stacking configuration analogous to the Su-Schrieffer-Heeger model, rhombohedral graphite (RG) is a potential candidate for realizing both flat bands and nontrivial topological physics. Here, we report experimental evidence of topological flat bands (TFBs) on the surface of bulk RG, which are topologically protected by bulk helical Dirac nodal lines via the bulk-boundary correspondence. Moreover, upon in situ electron doping, the surface TFBs show a splitting with exotic doping evolution, with an order-of-magnitude increase in the bandwidth of the lower split band, and pinning of the upper band near the Fermi level. These experimental observations together with Hartree-Fock calculations suggest that correlation effects are important in this system. Our results demonstrate RG as a platform for investigating the rich interplay between nontrivial band topology, correlation effects, and interaction-driven symmetry-broken states.

Interface defect state induced spin injection in organic magnetic tunnel junctions

This article analytically explores defect assisted spin injection in organic magnetic tunnel junctions (MTJs) [x/rubrene/Co, x = La2O3, LaMnO3, La0.7Ca0.3MnO3 (LCMO), La0.7Sr0.3MnO3 (LSMO)] employing nonequilibrium Green’s function (NEGF). Spin precession at ferromagnet (FM)/organic semiconductor (OSC) interface defect states have been considered while modeling the MTJ devices. Variations in voltage dependent parallel (RP) and antiparallel (RAP) resistances have been attributed to modified spin dependent scattering at modified spin resolved density of states of magnetic electrodes. Moreover, change in distribution of defect state depths at a spin injection interface has also been observed to modify RP/RAP, and hence, tunnel magnetoresistance (TMR) across the devices. Localization of defect state distribution due to a high spin split band may have resulted in large TMR for La2O3 devices. Nonlinear spin transfer torque (STT) in devices other than LSMO indicates compensation of spin damping, resulting in a high TMR response across the devices. Hence, the localization of defect state distribution and the choice of magnetic electrodes with high spin split bands may be exercised to realize spintronic devices for low power spin memory applications.

Robust topological insulating property in C2X-functionalized III-V monolayers

Two-dimensional topological insulators (TIs) show great potential applications in low-power quantum computing and spintronics due to the spin-polarized gapless edge states. However, the small bandgap limits their room-temperature applications. Based on first-principles calculations, a series of C2X (X = H, F, Cl, Br and I) functionalized III-V monolayers are investigated. The nontrivial bandgaps of GaBi-(C2X)2, InBi-(C2X)2, TlBi-(C2X)2and TlSb-(C2X)2are found to between 0.223 and 0.807 eV. For GaBi-(C2X)2and InBi-(C2X)2, the topological insulating properties originate from thes-px,yband inversion induced by the spin-orbital coupling (SOC) effect. While for TlBi-(C2X)2and TlSb-(C2X)2, the topological insulating properties are attributed to the SOC effect-induced band splitting. The robust topological characteristics are further confirmed by topological invariantsZ2and the test under biaxial strain. Finally, two ideal substrates are predicted to promote the applications of these TIs. These findings indicate that GaBi-(C2X)2, InBi-(C2X)2, TlBi-(C2X)2and TlSb-(C2X)2monolayers are good candidates for the fabrication of spintronic devices.

Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K3VO4, Na3VO4 and Zn3V2O8: a first-principles study.

First-principles density functional investigations of the structural, electronic, optical and thermodynamic properties of K3VO4, Na3VO4 and Zn3V2O8 were performed using generalized gradient approximation (GGA) via ultrasoft pseudopotential and density functional theory (DFT). Their electronic structure was analyzed with a focus on the nature of electronic states near band edges. The electronic band structure revealed that between 6% Fe and 6% Co, 6% Co significantly tuned the band gap with the emergence of new states at the gamma point. Notable variations were highlighted in the electronic properties of Na3V(1-x)Fe x O4, Na3V(1-x)Co x O4, K3V(1-x)Fe x O4, K3V(1-x)Co x O4, Zn3(1-x)V2(1-x)Co x O8 and Zn3(1-x)V2(1-x)Fe x O8 (where x = 0.06) due to the different natures of the unoccupied 3d states of Fe and Co. Density of states analysis as well as α (spin up) and β (spin down) magnetic moments showed that cobalt can reduce the band gap by positioning the valence band higher than O 2p orbitals and the conduction band lower than V 3d orbitals. Mulliken charge distribution revealed the presence of the 6s2 lone pair on Zn, greater population and short bond length in V-O bonds. Hence, the hardness and covalent character develops owing to the V-O bond. Elastic properties, including bulk modulus, shear modulus, Pugh ratio and Poisson ratio, were computed and showed Zn3V2O8 to be mechanically more stable than Na3VO4 and K3VO4. Optimal values of optical properties, such as absorption, reflectivity, dielectric function, refractive index and loss functions, demonstrated Zn3V2O8 as an efficient photocatalytic compound. The optimum trend within finite temperature ranges utilizing quasi-harmonic technique is illustrated by calculating thermodynamic parameters. Theoretical investigations presented here will open up a new line of exploration of the photocatalytic characteristics of orthovanadates.

Chiral Split Magnon in Altermagnetic MnTe.

Altermagnetism is a newly recognized magnetic class named after the alternating spin polarizations in both real and reciprocal spaces. Like the spin splitting of electronic bands, the magnon bands in altermagnets are predicted to exhibit alternating chiral splitting. In this work, by performing inelastic neutron scattering on α-MnTe, we directly observed the altermagnetic magnon splitting. The lifted degeneracy of magnons is well explained by a symmetric-exchange origin. Further calculation based on the obtained spin-wave model demonstrates the magnons are chiral split as well. In addition, the g-wave magnetism was experimentally identified in MnTe.

Solution and Surface Solvation of Nitrate Anions with Iron(III) and Aluminum(III) in Aqueous Environments: A Raman and Vibrational Sum Frequency Generation Study.

Hydrated trivalent metal nitrate salts, Fe(NO3)3·9H2O and Al(NO3)3·9H2O, in both solid and aqueous phases are investigated. Raman and surface-selective vibrational sum frequency generation (SFG) spectroscopy, are used to shed light on ion-ion interactions and hydration in several spectral regions spanning low frequency (440-550 cm-1) to higher frequency modes of nitrate and water (720, 1050, 1250-1450, and 2800-3750 cm-1). These frequencies span the metal-water mode, nitrate in-plane deformation, nitrate symmetric and asymmetric modes, and the OH stretch of condensed phase water molecules. Comparison to NaNO3, and in some cases KNO3, is also shown, providing insight. Splitting and frequency shifts are observed and discussed for both the solid state and solution phase. The Lewis acidity of Fe3+ and Al3+ ions plays a significant role in the observed spectra, in particular for the nitrate asymmetric band splitting and frequency shift. The spectral response from water solvation for iron and aluminum nitrates is nonlinear as compared to linear for sodium nitrate, suggesting significantly different solvation environments that are limited by water hydration capacity at higher concentrations. Moreover, a non-hydrogen bonded OH, dangling OH, from hydrating water molecules is observed spectroscopically for Al and Fe nitrate solutions. Furthermore, aluminum nitrate perturbs the surface water structure more than iron nitrate despite aluminum being a weaker Lewis acid. The surface water structure is thus found to be unique for the Al(NO3)3 solutions as compared to both Fe(NO3)3 and NaNO3, such that surface solvation is more pronounced. This observation exemplifies the nature of the Fe(III) and Al(III) ions and their substantial influence on the surface water structure.

Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study

Abstract In this investigation, we employed density functional theory to scrutinize the structural, electronic, magnetic, thermoelectric, and phonon properties of the topological half-Heusler (HH) TbPtBi compound. The stable phonon dispersion spectrum affirms the dynamical stability of the compound. The inclusion of spin-orbit coupling (SOC) significantly influenced the compound’s electronic and thermoelectric properties. The density of state (DOS) confirmed the impact of SOC on the topologically non-trivial metallic behavior of TbPtBi under the equilibrium lattice constant. The SOC altered the DOS at the Fermi level, leading to band splitting and a notable 70% reduction in state density. The Tb-4f electrons in the compound induce total magnetization in AFM (−5.93 µB/cell) and FM (5.94 µB/cell) phases, while SOC eliminates this magnetization. The thermoelectric performance of TbPtBi under compressive and tensile strain has been systematically studied. The result indicate that compressive strain causes a notable increment in Seebeck coefficient and Power factor (20.4 × 1011 W K−2 m−1) of this compound at room temperature. High thermoelectric performance under compressive strain in the HH compound TbPtBi might open new avenues for investigating other topological thermoelectric materials.

Modulation of electronic and thermal properties of boron phosphide nanotubes under electric and magnetic fields

This work theoretically investigates the thermoelectric properties of boron phosphide nanotubes (BPNTs) using the tight-binding model, Green function method, and Kubo formalism, focusing on a zigzag BPNT with indices (20, 0). The tight binding parameters obtained by matching its band structure with calculated density functional theory band structure. The study examines the effects of transverse electric fields and axial magnetic fields on various physical properties, such as band structure, density of states (DOS), heat capacity, magnetic susceptibility, and other thermoelectric properties. BPNTs consistently show semiconducting properties with a nearly 1 eV direct band gap. The electronic properties of BPNTs are significantly affected by applied electric field, which at very strong strengths can induce a semiconducting to metallic phase transition. In contrast, the magnetic field leads to the splitting of energy bands, especially around the Fermi level. The DOS also changes with the electric field, including variations in the position, intensity, and number of DOS peaks. The thermal properties and thermoelectric performance of BPNTs are temperature-dependent. Increasing of excited electrons thermal energy cause more occupation of high energy levels in the conduction bands. The electric field further enhances the thermal properties of BPNTs by modifying their electronic properties and reducing the band gap. Stronger electric fields cause a noticeable enhancement in the BPNTs thermal properties because it is increasing the concentration of excited charge carriers. This aspect is crucial for improving the thermoelectric efficiency of BPNTs, making them more competitive for practical applications.

The infrared spectrum of the protic ionic liquid 1-methylimidazolium nitrate: An ab initio molecular dynamics simulation study

Complex features observed in the infrared (IR) spectrum of the protic ionic liquid 1-methylimidazolium nitrate, [C1im][NO3], are assigned using ab initio molecular dynamics (AIMD) simulation. AIMD is used at the same level of theory to simulate the known X-ray crystal structure of [C1im][NO3] and a cluster of ionic pairs representing the liquid phase. The calculation of several single particle and collective time correlation functions of velocity forms the basis for the AIMD simulation assignment of the infrared spectra. The AIMD simulation demonstrates that the lift of the degeneracy of the anion asymmetric stretching mode, νas(NO3), due to symmetry breaking and coupling to external modes result in multiple band splitting in the crystal spectrum in the region of the νas(NO3) mode. Owing of the intrinsic anharmonic characteristic of the AIMD simulation, the calculation accounts for the broad band in the high-frequency range of the IR spectrum caused by the cation ν(NH) stretching mode in strong cation–anion hydrogen bond. The AIMD simulation of the liquid captures spectral changes upon melting of [C1im][NO3] due to loosening of the NH···O hydrogen bond and changes in the [NO3]- interaction with other hydrogen atoms of the imidazolium ring. The AIMD simulation assigns the intermolecular stretching mode of the hydrogen bond, ν(NH…O), as the band at 183 cm−1 in the far infrared spectrum of the [C1im][NO3] crystal.

Magnetic interaction induced splitting of bands in hexagonal RMnO3 (R = Lu, Y, and Sc) compounds

In this work, calculations using non-collinear spin density functional theory were performed to study the electronic band structures for different antiferromagnetic orders in hexagonal RMnO3 (R = Lu, Y, and Sc) compounds. These are an important class of multifunctional materials with interesting properties for various applications. By comparing the band structure of different magnetic configurations, it is observed that some of them exhibit band splitting that can be attributed to ferromagnetic interplane coupling. The energy splitting is significantly larger (331 meV) for the ScMnO3 compound, which probably has a higher interplane magnetic interaction. In addition, we report that the spin–orbit coupling also induces a splitting of bands in some regions of the Brillouin zone for those magnetic configurations with a weak magnetic moment along the hexagonal c-axis. These findings offer an intriguing insight into the topological characteristics of hexagonal manganites’ band structure, which was previously unexplored in existing literature. This discovery opens avenues for future investigations in this field.

The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence

Birefringence is a crucial parameter for various advanced optical devices like birefringent crystals, and nonlinear optical materials. In this paper, the electronic structures and optical properties of centrosymmetric BaBiBO4 are investigated using the first-principles method. The results show that BaBiBO4 could be a good birefringent compound whose birefringence is 0.195 @ 1064 nm and 0.266 @ 532 nm. The spin–orbit-coupling effect plays an important role in electronic structures, leading to downshift and band splitting of the conduction band, resulting in a reduced bandgap of 3.32 eV and enhanced birefringence. The projected density of states and real-space atom-cutting results reveal that BiO5 groups with asymmetric distribution of stereochemical active lone pairs and the staggered parallel arrangement of the BO3 groups give the main contribution to birefringence.

Complex Formation of Gold Nanoparticles with Collagen in Aqueous Media Studied by X-ray Scattering and Absorption Spectroscopy.

Small-angle X-ray scattering and UV-vis absorption measurements were performed on mixed solutions of gold nanoparticles (AuNPs) and atelocollagen (AC), triple-helical collagen without telopeptide, in acetate buffer at pH 4 under different temperature conditions, i.e., preparation temperature Tprep and measurement temperature Tmeas. Due to the significantly higher electron density of gold than that of AC, the structure factor S(q) of AuNPs is readily estimated from the scattering intensities of AuNP-only and mixed solutions. The resulting S(q) profile for the mixed solution indicated significant attractive interactions, especially for the smaller AuNPs. Therefore, the sticky sphere model was applied to analyze S(q) to determine the interaction parameters at different Tprep and Tmeas. The attractive interactions between AuNPs were higher at higher Tprep, suggesting that single-chain AC tends to make the interactions between AuNPs more attractive than those for triple-helical AC. Complex formation was also detected by the aggregation-induced surface plasmon absorption shift. More densely packed AuNPs were detected from the absorption spectra for higher AuNP content at which the ζ potential disappeared, while a split absorption band was also found, indicating that not all AuNPs can form a complex with AC at ζ = 0.

Magnetic coupled electronic landscape in bilayer-distorted titanium-based kagome metals

Quantum materials whose atoms are arranged on a lattice of corner-sharing triangles, i.e., the kagome lattice, have recently emerged as a captivating platform for investigating exotic correlated and topological electronic phenomena. Here, we combine ultralow temperature angle-resolved photoemission spectroscopy (ARPES) with scanning tunneling microscopy and density functional theory calculations to reveal the fascinating electronic structure of the bilayer-distorted kagome material LnTi3Bi4, where stands for Nd and Yb. Distinct from other kagome materials, LnTi3Bi4 exhibits twofold, rather than sixfold, symmetries, stemming from the distorted kagome lattice, which leads to a unique electronic structure. Combining experiment and theory we map out the electronic structure and discover double flat bands as well as multiple Van Hove singularities (VHSs), with one VHS exhibiting higher-order characteristics near the Fermi level. Notably, in the magnetic version NdTi3Bi4, the ultralow base temperature ARPES measurements unveil an unconventional band splitting in the band dispersions which is induced by the ferromagnetic ordering. These findings reveal the potential of bilayer-distorted kagome metals LnTi3Bi4 as a promising platform for exploring novel emergent phases of matter at the intersection of strong correlation and magnetism. Published by the American Physical Society 2024

Graphene-Templated Achiral Hybrid Perovskite for Circularly Polarized Light Sensing.

This study points out the importance of the templating effect in hybrid organic-inorganic perovskite semiconductors grown on graphene. By combining two achiral materials, we report the formation of a chiral composite heterostructure with electronic band splitting. The effect is observed through circularly polarized light emission and detection in a graphene/α-CH(NH2)2PbI3 perovskite composite, at ambient temperature and without a magnetic field. We exploit the spin-charge conversion by introducing an unbalanced spin population through polarized light that gives rise to a spin photoconductive effect rationalized by Rashba-type coupling. The prepared composite heterostructure exhibits a circularly polarized photoluminescence anisotropy gCPL of ∼0.35 at ∼2.54 × 103 W cm-2 confocal power density of 532 nm excitation. A carefully engineered interface between the graphene and the perovskite thin film enhances the Rashba field and generates the built-in electric field responsible for photocurrent, yielding a photoresponsivity of ∼105 A W-1 under ∼0.08 μW cm-2 fluence of visible light photons. The maximum photocurrent anisotropy factor gph is ∼0.51 under ∼0.16 μW cm-2 irradiance. The work sheds light on the photophysical properties of graphene/perovskite composite heterostructures, finding them to be a promising candidate for developing miniaturized spin-photonic devices.

Hidden magnetism and split off flat bands in the insulator metal transition in VO2

Transition metal d-electron oxides with an odd number of electrons per unit cell are expected to form metals with partially occupied energy bands, but exhibit in fact a range of behaviors, being either insulators, or metals, or having insulator-metal transitions. Traditional explanations involved predominantly electron-electron interactions in fixed structural symmetry. The present work focuses instead on the role of symmetry breaking local structural motifs. Viewing the previously observed V-V dimerization in VO2 as a continuous knob, reveals in density functional calculations the splitting of an isolated flat band from the broad conduction band. This leads past a critical percent dimerization to the formation of the insulating phase while lowering the total energy. In VO2 this transition is found to have a rather low energy barrier approaching the thermal energy at room temperature, suggesting energy-efficient switching in neuromorphic computing. Interestingly, sufficient V-V dimerization suppresses magnetism, leading to the nonmagnetic insulating state, whereas magnetism appears when dimerization is reduced, forming a metallic state. This study opens the way to design novel functional quantum materials with symmetry breaking-induced flat bands.

Fermi Surface Nesting with Heavy Quasiparticles in the Locally Noncentrosymmetric Superconductor CeRh2As2

Abstract The locally noncentrosymmetric heavy fermion superconductor CeRh2As2 has attracted considerable interests due to its rich superconducting phases, accompanied by possible quadrupole density wave and pronounced antiferromagnetic excitations. To understand the underlying physics, here we report measurements from high-resolution angle-resolved photoemission. Our results reveal fine splittings of the conduction bands related to the locally noncentrosymmetric structure, as well as a quasi-two-dimensional Fermi surface (FS) with strong 4f contributions. The FS shows signs of nesting with an in-plane vector q 1 = (π/a, π/a), which is facilitated by the heavy bands near X ¯ arising from the characteristic conduction-f hybridization. The FS nesting provides a natural explanation for the observed antiferromagnetic spin fluctuations at (π/a, π/a), which might be the driving force for its unconventional superconductivity. Our experimental results can be reasonably explained by density functional theory plus dynamical mean field theory calculations, which can capture the strong correlation effects. Our study not only provides spectroscopic signature of the key factors underlying the field-induced superconducting transition, but also uncovers the critical role of FS nesting and lattice Kondo effect in the underlying magnetic fluctuations.

Theoretical design and implementation of equal and unequal split ultra-wide band Wilkinson power divider with Chebyshev impedance transform

Abstract In this study, we designed multi-section UWB Wilkinson power dividers for both equal and unequal power divider. The key innovation is successfully matching these power dividers using the Chebyshev method. The proposed method achieves very low insertion losses and high transmission coefficients across the ports. For the three-section equal power divider, Chebyshev polynomials were used to model the reflection coefficient, and the characteristic impedance for each section was calculated symmetrically. The design achieved a fractional bandwidth of 106% for a 20 dB return loss, with an insertion loss of 0.3 dB. For unequal multi-section dividers, power division ratios of 1.5:1 and 2:1 were chosen. Theoretical microwave calculations were used to determine the input and output transmission line impedances. Chebyshev approximation was then applied to design the three-section unequal power dividers. The return losses for these unequal dividers were measured at 17 dB and 15 dB, with fractional bandwidths of 120% and 126%. Both circuits had insertion losses of 0.25 dB. The consistent results from analytical calculations, simulations, and measurements confirm the effectiveness of the Chebyshev method for both equal and unequal power division.

Layer-polarized anomalous Hall effect in the MnBi[formula omitted]Te[formula omitted]/In[formula omitted]Se[formula omitted] (In[formula omitted]Te[formula omitted]) heterostructures

The layer-polarized anomalous Hall effect has emerged as a novel phenomenon in the field of condensed matter physics, holding significant promise for future applications in designing low-dissipation devices. Currently, the layer-polarized anomalous Hall effect has been theoretically predicted or experimentally demonstrated through the application of external electric fields or the utilization of sliding ferroelectricity in diverse systems. Here, through first-principles calculations, we propose a pathway to realize the layer-polarized anomalous Hall effect by constructing A-type antiferromagnetic topological insulator MnBi2Te4 based heterostructures with ferroelectric materials In2Se3/In2Te3. Our results firstly show that the sizeable band splitting (larger than 20 meV) appears in the antiferromagnetic 4 septuple layers MnBi2Te4/In2Se3 system due to broken inversion symmetry. Further calculations approve that the layer-polarized anomalous Hall conductivity with reversal signs can be observed in the antiferromagnetic 4 septuple layers MnBi2Te4/In2Se3 (In2Te3) systems by shifting the Fermi energy level. Additionally, it is also found that ferrimagnetic 4 septuple layers MnBi2Te4/In2Se3 (In2Te3) can be realized by controlling the direction of ferroelectric polarization of ferroelectric materials. Thus, the resulting layer-polarized anomalous Hall effect may be switchable in our suggested systems. This work provides feasible systems for the further experimental realization of the layer-polarized anomalous Hall effect.

Giant spin seebeck effect with highly polarized spin current generation and piezoelectricity in flexible V2SeTeO altermagnet at room temperature

Studies on altermagnetic materials are attracting extensive research efforts owing to their directional dependent spin split band structure. However, it is rare to find reports on the possibility of multifunctionality in altermagnetic systems. Here, we explore the spin dependent transport properties and piezoelectricity of two-dimensional V2SeTeO altermagnet. The V2SeTeO system has a direct band gap of 0.32 eV with a Neel temperature of 510 K. We find a giant effective Seebeck coefficient of 0.64 mV/K at 300 K. This is several times larger than that found in bulk and other two-dimensional materials. Moreover, the effective Seebeck effect is entirely determined by either only spin-up or spin-down component. This feature implies that we can generate highly spin polarized current by temperature gradient at room temperature. We attribute this pure spin current generation to the directional dependent spin split band structure. Along with the spin dependent transport properties, we also find that the Janus V2SeTeO altermagnet shows outstanding flexibility and piezoelectric response with out-of-plane piezoelectric coefficient of d31=0.245pm/V. Overall, we propose that the V2SeTeO altermagnet system exhibits multifunctional physical properties at room temperature, and this can be utilized for potential spintronics and flexible piezoelectric applications simultaneously.

Orbital magnetization in two-dimensional materials from high-throughput computational screening

Abstract We calculate the orbital magnetization of 822 two-dimensional magnetic materials from the Computational 2D Materials Database (C2DB). For compounds containing 5$d$ elements we find orbital moments of the order of 0.3--0.5 $\mu_\mathrm{B}$, which points to the necessity of including these in any type of magnetic modeling and comparison with experiments. It is also shown that the alignment of orbital moments with respect to the spin largely follows the predictions from Hund's rule and that deviations may be explained by the $d$-band splitting originating from the crystal field - for example in the important case of CrI$_3$. Finally, we show that for certain insulators, Hubbard corrections may lead to large and fully unquenched orbital moments that are pinned to the lattice rather than the spin and that these moments can lead to enormous magnetic anisotropies. Such unquenched ground states are only found from density functional theory calculations that include both Hubbard corrections and self-consistent spin--orbit coupling and largely invalidates the use of the magnetic force theorem for calculating magnetic anisotropies.