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Graphene allotropes with varied carbon configurations have attracted significant attention for their unique properties and chemical activities. This study introduces a novel two-dimensional carbon-based material, termed Graphsene (GrS), through theoretical study. Comprising tetra-, penta-, and dodeca-carbon rings, GrS's cohesive energy calculations demonstrate its superior structural stability over existing graphene allotropes, including graphyne and graphdiyne families. Phonon dispersion analysis confirms GrS's dynamic stability and its relatively low thermal conductivity. All calculated GrS elastic constants meet the Born criteria, ensuring mechanical stability. Ab-initio molecular dynamic simulations show GrS maintains its structure at 300 K. HSE06 calculations reveal a narrow electronic bandgap of 20 meV, with the electronic band structure featuring a highly anisotropic Dirac-like cone due to its intrinsic structural anisotropy along armchair and zigzag directions. Notably, GrS is predicted to offer exceptional catalytic performance for the oxygen reduction reaction, favoring the four-electron reduction pathway with high selectivity under both acidic and alkaline conditions. This discovery opens promising avenues for developing metal-free catalyst materials in clean energy production. [ABSTRACT FROM AUTHOR]

Peierls transition that modifies electronic band structure has attracted intensive attention in solid state physics. In the present work, we report that a photonic analog of Peierls transition has been observed in a 1-D triangular metal diaphragm array, where the photonic bandgap structures have been designed at will by adjusting periodically metal diaphragm positions. It is shown by the numerical analysis that the transmission and radiation effect of the present periodic metal structure designed through the Peierls transition rule exhibits the behavior significantly different from an original periodic structure with each unit cell containing a metal diaphragm. The near- and far-field measurement results are in good agreement with our theoretical simulation. The present effect of photonic Peierls transition can serve as a working mechanism for designing new types of guided wave devices. It can be seen that the photonic Peierls transition would be one of the simplest ways for modifying the transport characteristics of electromagnetic waves in periodic structures. [ABSTRACT FROM AUTHOR]

The statistics of how the local environment of a particle looks like, e.g., given by the distribution of nearest neighbor distances or the sizes of Voronoi cells, is important as a starting point for the calculation of many material properties like electronic or photonic band structures. Here we study local environments that occur in quasicrystals with large rotational symmetry. Both with analytical considerations based on geometric arguments and with an analysis of a large number of numerically created patches of high-symmetry quasicrystals we find that the Voronoi area's distribution reaches a bimodal curve and that in the limit of large rotational symmetries the distribution of nearest neighbor distance converges against a universal curve, where 27.7 % of the vertices have their nearest neighbor at a normalized distance equal to 1, while for the other 72.3 % the nearest neighbor is at a distance less than 1. Therefore, the statistics of local environments is non-trivial but independent of the specific rotational symmetry. Thus properties that only depend on local environments are expected to be universal for all high-symmetry quasicrystals. [ABSTRACT FROM AUTHOR]

The photocatalytic properties of anodic oxides on a newly developed TiNbSn and commonly used Ti6Al4V alloys as biomaterials were investigated. The alloys were anodized in an electrolyte of sodium tartrate acid with H2O2 at a high voltage and the mechanism of the photocatalytic and antiviral activities was studied. The anodized TiNbSn and Ti6Al4V exhibited highly crystallized rutile TiO2 and poorly crystallized anatase TiO2, respectively. X-ray photoelectron spectroscopy analysis revealed the presence of oxides of the alloying elements in addition to TiO2. The anodized TiNbSn exhibited higher activities than Ti6Al4V, and electron spin resonance spectra indicated that the number of hydroxyl radicals (⋅OH) generated from the anodized TiNbSn was higher than that from the anodized Ti6Al4V. The results can be explained by two possible mechanisms: the higher crystallinity of TiO2 on TiNbSn than that on the Ti6Al4V reduces the number of charge recombination sites and generates abundant ⋅OH; charge separation in the anodic oxide on TiNbSn due to the electronic band structure between TiO2 and the oxides of alloying elements enhances photo activities. The excellent photoinduced characteristics of the anodized TiNbSn are expected to contribute to the safe and reliable implant treatment. [ABSTRACT FROM AUTHOR]

Nowadays, perovskite materials are well known for electronics and optoelectronics applications. We have investigated a potential candidate for those applications to compare the applicability in optoelectronics, photorefractive and photovoltaic (PV) devices. The systematic comparative study of the structural, electronic, optical, mechanical, and thermodynamic properties of pure BaTiO3 and Ca doped BaTiO3 (Ba1−xCaxTiO3 where x = 0.125, 0.25, 0.375, 0.500, 0.625) perovskite have been carried out using first-principles and density-functional-theory calculations as recently this material was mostly experimented. The measured structural parameters from the geometrically optimized structure of cubic BT ceramic compared with the other theoretical values. A crystal phase transition occurs when doping content x = 0.25. The electronic band structure shows that the nature of the bandgap is changed from indirect bandgap to direct bandgap energy at G-point after doping the Ca atom into BaTiO3 (BT) crystal. Doping of Ca into BT has led to bandstructure modification including conduction band (CB) shifting toward the higher energy level. Electronic properties have been reported to examine the contribution of different orbitals to the CB and to the valance band (VB). This study investigated the modification of optical properties such as absorption, reflectivity, refractive index, extinction coefficient, conductivity, dielectric function and loss function at the energy range from 0 to 30 eV. The prominent absorption peak and optical energy were observed at the UV light energy region. Based on the optical behavior of the material this theoretical research suggests that the doped BT solution is a suitable candidate for photorefractive and optoelectronic devices. Different elastic constants reveal mechanical stability and the existence of the covalent bond of those compounds. Debye temperature increases with doping content. Hence modification of BaTiO3 crystal by Ca atom significantly develop various properties that led it to multifunctional applications. [ABSTRACT FROM AUTHOR]

We explored the phase stability of ternary pentahydride CaCH 5 based on the first principles evolutionary algorithm. Here, we successfully search for a candidate structure up to 500 GPa. As a consequence, the possible stable structure of CaCH 5 is found be to a monoclinic structure with space group Pm at a pressure of 50 GPa. Moreover, the orthorhombic structure with a space group of Cmcm is found to be thermodynamically stable above 316 GPa. With this, the Kohn-Sham equation plays a crucial role in determining the structural stability and the electronic structure. Therefore, its structural stability is discussed in term of electronic band structure, Fermi surface topology, and dynamic stability. With these results, we propose that the superconducting transition temperature ( T c ) of Cmcm structure is estimated to be 50 K at 450 GPa. This could be implied that the proposed Cmcm structure may be emerging as a new class of superconductive ternary metal pentahydride. Our findings pave the way for further studies on an experimental observation that can be synthesized at high pressure. [ABSTRACT FROM AUTHOR]

Kagome metals are an exciting playground for the explorations of novel phenomena at the intersection of topology, electron correlations and magnetism. The family of FeSn-based kagome magnets in particular attracted a lot of attention for simplicity of the layered crystal structure and tunable topological electronic band structure. Despite a significant progress in understanding their bulk properties, surface electronic and magnetic structures are yet to be fully explored in many of these systems. In this work, we focus on a prototypical kagome metal FeSn. Using a combination of spin-averaged and spin-polarized scanning tunneling microscopy, we provide the first atomic-scale visualization of the layered antiferromagnetic structure at the surface of FeSn. In contrast to the field-tunable electronic structure of cousin material Fe3Sn2 that is a ferromagnet, we find that electronic density-of-states of FeSn is robust to the application of external magnetic field. Interestingly, despite the field insensitive electronic band structure, FeSn exhibits bound states tied to specific impurities with large effective moments that strongly couple to the magnetic field. Our experiments provide microscopic insights necessary for theoretical modeling of FeSn and serve as a spring board for spin-polarized measurements of topological magnets in general. [ABSTRACT FROM AUTHOR]

Transition metal dichalcogenides (TMDs) receive significant attention due to their outstanding electronic and optical properties. In this study, we investigate the electronic, optical, and thermoelectric properties of single and few layer WTe 2 in detail utilizing first-principles methods based on the density functional theory (DFT). Within the scope of both PBE and HSE06 including spin orbit coupling (SOC), the simulations predict the electronic band gap values to decrease as the number of layers increases. Moreover, spin-polarized DFT calculations combined with the semi-classical Boltzmann transport theory are applied to estimate the anisotropic thermoelectric power factor (Seebeck coefficient, S) for WTe 2 in both the monolayer and multilayer limit, and S is obtained below the optimal value for practical applications. The optical absorbance of WTe 2 monolayer is obtained to be slightly less than the values reported in literature for 2H TMD monolayers of MoS 2 , MoSe 2 , and WS 2 . Furthermore, we simulate the impact of defects, such as vacancy, antisite and substitution defects, on the electronic, optical and thermoelectric properties of monolayer WTe 2 . Particularly, the Te- O 2 substitution defect in parallel orientation yields negative formation energy, indicating that the relevant defect may form spontaneously under relevant experimental conditions. We reveal that the electronic band structure of WTe 2 monolayer is significantly influenced by the presence of the considered defects. According to the calculated band gap values, a lowering of the conduction band minimum gives rise to metallic characteristics to the structure for the single Te(1) vacancy, a diagonal Te line defect, and the Te(1)- O 2 substitution, while the other investigated defects cause an opening of a small positive band gap at the Fermi level. Consequently, the real ( ε 1 (ω) ) and imaginary ( ε 2 (ω) ) parts of the dielectric constant at low frequencies are very sensitive to the applied defects, whereas we find that the absorbance (A) at optical frequencies is less significantly affected. We also predict that certain point defects can enhance the otherwise moderate value of S in pristine WTe 2 to values relevant for thermoelectric applications. The described WTe 2 monolayers, as functionalized with the considered defects, offer the possibility to be applied in optical, electronic, and thermoelectric devices. [ABSTRACT FROM AUTHOR]

Strain engineering is a powerful technique for tuning electronic properties and valley degree of freedom in honeycomb structure of two-dimensional crystals. Carriers in + k and − k (opposite Berry curvature) in transition metal dichalcogenide (TMD) with broken inversion symmetry act as effective magnetic fields, where this polarized valleys are suitable for encoding information. In this work, we study the strained TMD nanoribbons by Slater-Koster tight-binding model, which acquires electronic bands in whole Brillouin zone. From this, we derive a generic profile of strain effect on the electronic band structure of TMD nanoribbons, which shows indirect band gap, and also exhibits a phase transition from semiconductor to metallic by applying uniaxial X-tensile and Y-arc type of strain. Midgap states in strained TMD nanoribbons are determined by calculation of localized density of electron states. Moreover, our findings of anomalous valley Hall conductivity reveal that the creation of pseudogauge fields using strained TMD nanoribbons affect the Dirac electrons, which generate the new quantized Landau level. Furthermore, we demonstrate in strained TMD nanoribbons that strain field can effectively tune both the magnitude and sign of valley Hall conductivity. Our work elucidates the valley Hall transport in strained TMDs due to pseudo-electric and pseudo-magnetic filed will be applicable as information carries for future electronics and valleytronics. [ABSTRACT FROM AUTHOR]

In this work, we benchmark non-idealities and variations in the two-dimensional graphene sheet. We have simulated more than two hundred graphene-based devices structure. We have simulated distorted graphene sheets and have included random, inhomogeneous, asymmetric out-of-plane surface corrugation and in-plane deformation corrugation in the sheet through autocorrelation function in the non-equilibrium Green's function (NEGF) framework to introduce random distortion in flat graphene. These corrugation effects inevitably appear in the graphene sheet due to background substrate roughness or the passivation encapsulation material morphology in the transfer step. We have examined the variation in density of state, propagating density of transmission modes, electronic band structure, electronic density, and hole density in those device structures. We have observed that the surface corrugation increases the electronic and hole density distribution variation across the device and creates electron-hole charge puddles in the sheet. This redistribution of microscopic charge in the sheet is due to the lattice fields' quantum fluctuation and symmetry breaking. Furthermore, to understand the impact of scattered charge distribution on the sheet, we simulated various impurity effects within the NEGF framework. The study's objective is to numerically simulate and benchmark numerous device design morphology with different background materials compositions to elucidate the electrical property of the sheet device. [ABSTRACT FROM AUTHOR]

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum "toolbox". With this in mind, we consider the quantum calculation of a periodic system's single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing. [ABSTRACT FROM AUTHOR]

Mica nanosheets possess peculiar feature of narrowed bandgap with the decrease of thickness but a conclusive theoretical understanding of the narrowing mechanisms is still under development. In this report, first-principles calculations were carried out to investigate the electronic band structure of mica nanosheets with the deposition of K2CO3. Bulk mica shows an indirect bandgap of 4.90 eV. Mica nanosheets show similar electronic structures to bulk mica with a gradually increased bandgap of 4.44 eV, 4.52 eV and 4.67 eV for 1-layer, 2-layers and 3-layers nanosheets, respectively, which is attributed to the lattice relaxation. K2CO3 is found to have strong affinity towards mica nanosheets. The K2CO3 deposited mica nanosheets showed an increased bandgap with the increase of thickness, consistent with experimental observations. The calculated bandgap of K2CO3 deposited mica for 2-layers and 3-layers nanosheets are 2.60 eV and 2.75 eV, respectively, which are comparable with the corresponding experimental values of 2.5 eV and 3.0 eV. Our theoretical findings support the experimental evidence of surface contamination of mica by K2CO3, and provide new insight into the structure and properties of 2D mica. [ABSTRACT FROM AUTHOR]

Iron phosphates are a wide group of compounds that possess versatile applications. Their properties are strongly dependent on the role and position of iron in their structure. Iron, because of its chemical character, is able to easily change its redox state and accommodate different chemical surroundings. Thus, iron-phosphate crystallography is relatively complex. In addition, the compounds possess intriguing magnetic and electric properties. In this paper, we present crystal structure properties of a newly developed iron-phosphate compound that was obtained by devitrification from iron-phosphate glass of pyrophosphate stoichiometry. Based on X-ray diffraction (XRD) studies, the new compound (Fe7P11O38) was shown to adopt the hexagonal space group P63 (No. 173) in which iron is present as Fe3+ in two inequivalent octahedral and one tetrahedral positions. The results were confirmed by Raman and Mössbauer spectroscopies, and appropriate band positions, as well as hyperfine interaction parameters, are assigned and discussed. The magnetic and electric properties of the compound were predicted by ab initio simulations. It was observed that iron magnetic moments are coupled antiferromagnetically and that the total magnetic moment of the unit cell has an integer value of 2 µB. Electronic band structure calculations showed that the material has half-metallic properties. [ABSTRACT FROM AUTHOR]

Unconventional superconductivity in non-centrosymmetric superconductors has attracted a considerable amount of attention. While several lanthanide-based materials have been reported previously, the number of actinide-based systems remains small. In this work, we present the discovery of a novel cubic complex non-centrosymmetric superconductor Th 4 Be 33 Pt 16 ( I 4 ¯ 3 d space group). This intermetallic cage compound displays superconductivity below T c = 0.90 ± 0.04 K, as evidenced by specific heat and resistivity data. Th 4 Be 33 Pt 16 is a type-II superconductor, which has an upper critical field H c 2 = 0.27 T and a moderate Sommerfeld coefficient γ n = 16.3 ± 0.8 mJ mol Th - 1 K - 2 . A non-zero density of states at the Fermi level is evident from metallic behavior in the normal state, as well as from electronic band structure calculations. The isostructural U 4 Be 33 Pt 16 compound is a paramagnet with a moderately enhanced electronic mass, as indicated by the electronic specific heat coefficient γ n = 200 mJ mol U - 1 K - 2 and Kadowaki–Woods ratio A / γ 2 = 1.1 × 10 - 5 μ Ω cm K 2 mol U 2 (mJ) - 2 . Both Th 4 Be 33 Pt 16 and U 4 Be 33 Pt 16 are crystallographically complex, each hosting 212 atoms per unit cell. [ABSTRACT FROM AUTHOR]

MoSe 2 is a layered transition-metal dichalcogenide (TMD) with outstanding electronic and optical properties, which is widely used in field-effect transistor (FET). Here the structural evolution and phase transition of MoSe 2 under high pressure are systematically studied by CALYPSO structural search method and first-principles calculations. The structural evolutions of MoSe 2 show that the ground state structure under ambient pressure is the experimentally observed P6 3 /mmc phase, which transfers to R3m phase at 1.9 GPa. The trigonal R3m phase of MoSe 2 is stable up to 72.1 GPa, then, it transforms into a new P6 3 /mmc phase with different atomic coordinates of Se atoms. This phase is extremely robust under ultrahigh pressure and finally changes to another trigonal R-3m phase under 491.1 GPa. The elastic constants and phonon dispersion curves indicate that the ambient pressure phase and three new high-pressure phases are all stable. The electronic band structure and projected density of states analyses reveal a pressure induced semiconducting to metallic transition under 72.1 GPa. These results offer a detailed structural evolution and phase diagram of MoSe 2 under high pressure, which may also provide insights for exploration other TMDs under ultrahigh pressure. [ABSTRACT FROM AUTHOR]

In this paper, using the quantum multistream model, we develop a method to study the electronic band structure of plasmonic excitations in streaming electron gas with arbitrary degree of degeneracy. The multifluid quantum hydrodynamic model is used to obtain N-coupled pseudoforce differential equation system from which the energy band structure of plasmonic excitations is calculated. It is shown that inevitable appearance of energy bands separated by gaps can be due to discrete velocity filaments and their electrostatic mode coupling in the electron gas. Current model also provides an alternative description of collisionless damping and phase mixing, i.e., collective scattering phenomenon within the energy band gaps due to mode coupling between wave-like and particle-like oscillations. The quantum multistream model is further generalized to include virtual streams which is used to calculate the electronic band structure of one-dimensional plasmonic crystals. It is remarked that, unlike the empty lattice approximation in free electron model, energy band gaps exist in plasmon excitations due to the collective electrostatic interactions between electrons. It is also shown that the plasmonic band gap size at first Brillouin zone boundary maximizes at the reciprocal lattice vector, G, close to metallic densities. Furthermore, the electron-lattice binding and electron-phonon coupling strength effects on the electronic band structure are discussed. It is remarked that inevitable formation of energy band structure is a general characteristics of various electromagnetically and gravitationally coupled quantum multistream systems. [ABSTRACT FROM AUTHOR]

An experimental investigation into the nonlinear optical properties of rhenium diselenide (ReSe2) was conducted at a wavelength of 1.9 μm using the open-aperture and closed-aperture Z-scan techniques for the nonlinear optical coefficient (β) and nonlinear refractive index (n2) of ReSe2, respectively. β and n2 measured at 1.9 μm were ~ − 11.3 × 103 cm/GW and ~ − 6.2 × 10–2 cm2/GW, respectively, which to the best of our knowledge, are the first reported measurements for ReSe2 in the 1.9-μm spectral region. The electronic band structures of both ReSe2 and its defective structures were also calculated via the Perdew–Becke–Erzenhof functional to better understand their absorption properties. A saturable absorber (SA) was subsequently fabricated to demonstrate the usefulness of ReSe2 for implementing a practical nonlinear optical device at 1.9 μm. The 1.9-μm SA exhibited a modulation depth of ~ 8% and saturation intensity of ~ 11.4 MW/cm2. The successful use of the ReSe2-based SA for mode-locking of a thulium–holmium (Tm–Ho) co-doped fiber ring cavity was achieved with output pulses of ~ 840 fs at 1927 nm. We believe that the mode-locking was achieved through a hybrid mechanism of saturable absorption and nonlinear polarization rotation. [ABSTRACT FROM AUTHOR]

The interplay between ferromagnetism and topological properties of electronic band structures leads to a precise quantization of Hall resistance without any external magnetic field. This so-called quantum anomalous Hall effect (QAHE) is born out of topological correlations, and is oblivious of low-sample quality. It was envisioned to lead towards dissipation-less and topologically protected electronics. However, no clear framework of how to design such an electronic device out of it exists. Here we construct an ultra-low power, non-volatile, cryogenic memory architecture leveraging the QAHE phenomenon. Our design promises orders of magnitude lower cell area compared with the state-of-the-art cryogenic memory technologies. We harness the fundamentally quantized Hall resistance levels in moiré graphene heterostructures to store non-volatile binary bits (1, 0). We perform the memory write operation through controlled hysteretic switching between the quantized Hall states, using nano-ampere level currents with opposite polarities. The non-destructive read operation is performed by sensing the polarity of the transverse Hall voltage using a separate pair of terminals. We custom design the memory architecture with a novel sensing mechanism to avoid accidental data corruption, ensure highest memory density and minimize array leakage power. Our design provides a pathway towards realizing topologically protected memory devices. [ABSTRACT FROM AUTHOR]

Vibration and noise control are among the classical engineering problems that still draw extensive research interest today. Multiple active and passive control techniques to resolve these problems have been reported, however, the challenges remain substantial. The recent surge of research activities on acoustic metamaterials for vibration and noise control are testimony to the fact that acoustic metamaterial is no longer limited to pure theoretical concepts. For vibration and noise control over an ultrawide frequency region, 3-D metastructures emerge as a novel solution tool to resolve this problem. In that context, the present study reports a novel proposal for 3-D monolithic phononic metastructures with the capability to induce low frequency ultrawide three-dimensional bandgaps with relative bandwidth enhancements of 157.6% and 160.1%. The proposed monolithic metastructure designs consist of elastic frame assembly that is connected with the rigid cylindrical masses. Such structural configuration mimics monoatomic mass-spring chain where an elastic spring is connected with a rigid mass. We develop an analytical model based on monoatomic mass-spring chain to determine the acoustic mode frequency responsible for opening the bandgap. The wave dispersion study reveals the presence of ultrawide bandgaps for both types of metastructures. The modal analysis shows distribution of vibration energy in the bandgap opening (global resonant mode) and closing (local resonant mode) bounding edges. We further analyze the band structures and discuss the physical concepts that govern such ultrawide bandgap. Vibration attenuation inside the bandgap frequency range is demonstrated by frequency response studies conducted by two different finite element models. Thanks to additive manufacturing technology, 3-D prototypes are prepared and low amplitude vibration test is performed to validate the numerical findings. Experimental results show the presence of an ultrawide vibration attenuation zone that spreads over a broadband frequency spectrum. The bandgaps reported by the proposed metastructures are scale and material independent. The research methodology, modelling and design strategy presented here may pave the way for the development of novel meta-devices to control vibration and noises over a broadband frequency range. [ABSTRACT FROM AUTHOR]

Electrical transport of both longitudinal and transverse directions carries rich information. Mobility spectrum analysis (MSA) is capable of extracting charge information from conductivity tensor, including charge types, concentration and mobilities. Using a numerical method based on maximum entropy principle, i.e., maximum entropy mobility spectrum analysis (MEMSA), mobility spectrum for β -type PtBi 2 is studied. Three hole-pockets and two electron-pockets were found, including a small hole pocket with very high mobility, which is very likely corresponding to Dirac Fermions. Benefiting from our high resolution result, we studied temperature dependence of carrier properties and explained the sign change phenomenon of Hall conductivity. We further compared the results with band structure obtained by our first principle calculation. The present results prove MEMSA is a useful tool of extracting carries' information in recently discovered Iron-based superconductors, and topological materials. [ABSTRACT FROM AUTHOR]

By using density functional theory calculations, we have studied the effects of V-, Cr-, Mn-, Fe- and Co-doped on the electronic and magnetic properties of the 1T-NiS2 monolayer. The results show that pure 1T-NiS2 monolayer is a non-magnetic semiconductor. Whereas depending on the species of transition metal atom, the substituted 1T-NiS2 monolayer can become a magnetic semiconductor (Mn-doped), half-metal (V- and Fe-doped) and magnetic (Cr-doped) or non-magnetic (Co-doped) metal. The results indicate that the magnetism can be controlled by the doping of 3d transition metal atoms on the monolayer. In this paper, the engineering of the electric and magnetic properties of 1T-NiS2 monolayer is revealed. It is clear that it could have a promising application in new nanoelectronic and spintronic devices. [ABSTRACT FROM AUTHOR]

The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1−nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh's ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings. [ABSTRACT FROM AUTHOR]

Band structure tailoring has been a great avenue to achieve the half-metallic electronic ground state in materials. Applying this approach to the full Heusler alloy Fe2TiSn, Cr is introduced systematically at Ti site that conforms to the chemical formula Fe 2 Ti 1 - x Cr x Sn. Compositions so obtained have been investigated for its electronic, magnetic, and electrical transport properties with an aim to observe the half-metallic ferromagnetic ground state, anticipated theoretically for Fe2CrSn. Our experimental study using synchrotron X-ray diffraction reveals that only compositions with x ≤ 0.25 yield phase pure L2 1 cubic structures. The non-magnetic ground state of Fe2TiSn gets dramatically affected upon inclusion of Cr giving rise to a localized magnetic moment in the background of Ruderman–Kittel–Kasuya–Yosida (RKKY) correlations. The ferromagnetic interactions begin to dominate for x = 0.25 composition. Results of its resistivity and magnetoresistance (MR) measurement point towards a half-metallic ground state. The calculation of exchange coupling parameter, J ij , and orbital projected density of states that indicate a change in hybridization between 3d and 5p orbital, support the observations made from the study of local crystal structure made using the extended X-ray absorption fine structure spectroscopy. Our findings here highlight an interesting prospect of finding half-metallicity via band structure tailoring for wide application in spintronics devices. [ABSTRACT FROM AUTHOR]

Skewed band structures have been empirically described in ferroelectric materials to explain the functioning of recently developed ferroelectric tunneling junction (FTJs). Nonvolatile ferroelectric random access memory (FeRAM) and the artificial neural network device based on the FTJ system are rapidly developing. However, because the actual ferroelectric band structure has not been elucidated, precise designing of devices has to be advanced through appropriate heuristics. Here, we perform angle-resolved hard X-ray photoemission spectroscopy of ferroelectric BaTiO3 thin films for the direct observation of ferroelectric band skewing structure as the depth profiles of atomic orbitals. The depth-resolved electronic band structure consists of three depth regions: a potential slope along the electric polarization in the core, the surface and interface exhibiting slight changes. We also demonstrate that the direction of the energy shift is controlled by the polarization reversal. In the ferroelectric skewed band structure, we found that the difference in energy shifts of the atomic orbitals is correlated with the atomic configuration of the soft phonon mode reflecting the Born effective charges. These findings lead to a better understanding of the origin of electric polarization. [ABSTRACT FROM AUTHOR]

Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave amplitudes decay rapidly away from an isolated atomic core. This kind of description is essential in condensed-matter physics, and it rules the electronic transport properties of metals, insulators and many other solid-state systems. The corresponding phenomenology is well captured by tight-binding models, where the electronic band structure emerges from atomic orbitals of isolated atoms plus their coupling to neighboring sites in a crystal. In this work, a mechanical system that emulates dynamically a quantum tightly bound electron is built. This is done by connecting mechanical resonators via locally periodic aluminum bars acting as couplers. When the frequency of a particular resonator lies within the frequency gap of a coupler, the vibrational wave amplitude imitates a bound electron orbital. The localization of the wave at the resonator site and its exponential decay along the coupler are experimentally verified. The quantum dynamical tight-binding model and frequency measurements in mechanical structures show an excellent agreement. Some applications in atomic and condensed matter physics are suggested. [ABSTRACT FROM AUTHOR]

Based on a combination of the CALYPSO method for crystal structure prediction and first-principles calculations, we explore the crystal structures of VH2 under the pressure range of 0−300 GPa. The cubic Fm-3m phase with regular VH8 cubes is predicted to transform into orthorhombic Pnma structure with fascinating distorted VH9 tetrakaidecahedrons at 47.36 GPa. Both the Fm-3m phase at 0 GPa and the Pnma phase at 100 GPa are mechanically and dynamically stable, as verified with the calculations of elastic constants and phonon dispersions, respectively. Moreover, the calculated electronic band structure and density of states indicate both stable phases are metallic. Remarkably, the analyses of the Poisson's ratio, electron localization function (ELF) and Bader charge substantiate that both stable phases are ionic crystals on account of effective charges transferring from V atom to H. On the basis of the microscopic hardness model, the Fm-3m and Pnma crystals of VH2 are potentially incompressible and hard materials with the hardness values of 17.83 and 17.68 GPa, respectively. [ABSTRACT FROM AUTHOR]

Vortex beams carrying orbital angular momentum (OAM) have attracted considerable attention for the development of high-capacity wireless communication systems due to their infinite sets of orthogonal modes. However, the practical applications of Laguerre-Gaussian type vortex beams are limited due to the fact that the divergence angle increases as the order of the OAM mode increases. In this work, we present metasurfaces that generate vortex beams carrying OAM modes with reduced divergence angles in the E-band frequency range. The metasurfaces were designed using eight different meta-atom phase elements, including a spiral phase distribution for OAM modes l = 1 and 2, a phase gradient array to avoid interference with the source beam, and a lens pattern array to reduce the divergence angle. Through simulation and experimental measurement, it was confirmed that the divergence angle of the vortex beam generated by the metasurface with the lens pattern was reduced from 13° to 9° and 14° to 11° for OAM modes l = 1 and 2, respectively, in comparison with the metasurface without the lens pattern. Our results provide new design methods for various applications based on OAM multiplexing especially in high frequency E-band range. [ABSTRACT FROM AUTHOR]

This is a theoretical investigation where Density Functional Theory (DFT) has been used in studying the phenomenon of Au intercalation within the 4H-SiC/graphene interface. The electronic structure of some carefully chosen morphologies of the Au layer has then been of special interest to study. One of these specific Au morphologies is of a more hypothetical nature, whilst the others are, from an experimental point of view, realistic ones. The latter ones were also found to be energetically stable. Band structure calculations showed that intercalated Au layers with morphologies different from a planar Au layer will induce a band gap at the Dirac point of graphene (with up to 174 meV for the morphologies studied in the present work). It should here be mentioned that this bandgap size is four times larger than the energy of thermal motion at room temperature (26 meV). These findings reveal that a wide bandgap at the Dirac point of graphene comes from an inhomogeneous staggered potential on the Au layer, which non-uniformly breaks the sublattice symmetry. The presence of spin-orbit (SO) interactions have also been included in the present study, with the purpose to find out if SO will create a bandgap and/or band splitting of graphene. [ABSTRACT FROM AUTHOR]

We demonstrate an alternating current (AC)-driven organic light emitting diodes (OLED) with lithium fluoride (LiF) insulating layers fabricated using simple thermal evaporation. Thermal evaporated LiF provides high stability and excellent capacitance for insulating layers in AC devices. The device requires a relatively low turn-on voltage of 7.1 V with maximum luminance of 87 cd/m² obtained at 10 kHz and 15 Vrms. Ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy are employed simultaneously to examine the electronic band structure of the materials in AC-driven OLED and to elucidate the operating mechanism, optical properties and electrical characteristics. The time-resolved luminance is also used to verify the device performance when driven by AC voltage. [ABSTRACT FROM AUTHOR]

Two-dimensional crystals, especially graphene and transition metal dichalcogenides (TMDs), are attracting growing interests because they provide an ideal platform for novel and unconventional electronic band structures derived by thinning. The thinning may also affect collective phenomena of electrons in interacting electron systems and can lead to exotic states beyond the simple band picture. Here, we report the systematic control of charge-density-wave (CDW) transitions by changing thickness, cooling rate and gate voltage in nano-thick crystals of 1T-type tantalum disulfide (1T-TaS2). Particularly the clear cooling rate dependence, which has never been observed in bulk crystals, revealed the nearly-commensurate CDW state in nano-thick crystals is a super-cooled state. The present results demonstrate that, in the two-dimensional crystals with nanometer thickness, the first-order phase transitions are susceptible to various perturbations, suggestive of potential functions of electronic phase control. [ABSTRACT FROM AUTHOR]

Two-dimensional crystals, especially graphene and transition metal dichalcogenides (TMDs), are attracting growing interests because they provide an ideal platform for novel and unconventional electronic band structures derived by thinning. The thinning may also affect collective phenomena of electrons in interacting electron systems and can lead to exotic states beyond the simple band picture. Here, we report the systematic control of charge-density-wave (CDW) transitions by changing thickness, cooling rate and gate voltage in nano-thick crystals of 1T-type tantalum disulfide (1T-TaS2). Particularly the clear cooling rate dependence, which has never been observed in bulk crystals, revealed the nearly-commensurate CDW state in nano-thick crystals is a super-cooled state. The present results demonstrate that, in the two-dimensional crystals with nanometer thickness, the first-order phase transitions are susceptible to various perturbations, suggestive of potential functions of electronic phase control. [ABSTRACT FROM AUTHOR]