Search

Advanced stellarators are typically optimized in two stages. The plasma equilibrium is optimized first, followed by the design of coils/permanent magnets. However, the coils/permanent magnets in the second stage may become too complex to achieve the desired equilibrium. To address this problem, a quasi-single-stage optimization method has been proposed. In this paper, we introduce this method for designing permanent magnet (PM) stellarators. The new approach combines straightforward PM metrics to penalize the maximum required PM thickness and the mismatch between the fixed-boundary equilibrium and the free-boundary one, along with typical physical targets. Since the degrees of freedom of the PMs are not included and directly used to minimize the objective function in this method, so we call it "quasi-single-stage" optimization. We apply this quasi-single-stage optimization method to find a new quasi-axisymmetric PM design. The new design starts from MUSE, which was initially designed using a two-stage optimization approach. The resulting design, MUSE++, exhibits an order of magnitude lower quasi-symmetric error and a one-order reduction in normal field error. We show that MUSE++ has approximately 30% fewer magnets compared to a proxy model "MUSE-0" that uses the same FAMUS optimization without the benefit of a single-stage equilibrium optimization. These results demonstrate that the new single-stage optimization method can concurrently improve plasma properties and simplify permanent magnet complexity., Comment: 21 pages, 17 figures

The RFP is a toroidal magnetic configuration in which plasmas can spontaneously transform into different self-organized states. Among various states, the QSH state has a dominant component for the magnetic field and significantly improves confinement. Many theoretical and experimental efforts have investigated the transitions among different states. This paper employs the MRxMHD model to study the properties of QSH and other states. The SPEC is used to compute MHD equilibria for the KTX. The toroidal volume of KTX is partitioned into two subvolumes by an internal transport barrier. The geometry of this barrier is adjusted to achieve force balance across the interface, ensuring that the plasma in each subvolume is force-free and that magnetic helicity is conserved. By varying the parameters, we generate distinct self-organized states in KTX. Our findings highlight the crucial role of magnetic helicity in shaping these states. In states with low magnetic helicity in both subvolumes, the plasma exhibits axisymmetric behavior. With increasing core helicity, the plasma gradually transforms from an axisymmetric state to a double-axis helical state and finally to a single-helical-axis state. Elevated core magnetic helicity leads to a more pronounced dominant mode of the boundary magnetic field and a reduced core magnetic shear. This is consistent with previous experimental and numerical results in other RFP devices. We find a linear relationship between the plasma current and helicity in different self-organized states. Our findings suggest that KTX may enter the QSH state when the toroidal current reaches 0.72 MA. This study demonstrates that the stellarator equilibrium code SPEC unveils crucial RFP equilibrium properties, rendering it applicable to a broad range of RFP devices and other toroidal configurations.

An optimized compact stellarator with four simple coils is obtained from direct optimization via coil shape. The new stellarator consists of two interlocking coils and two vertical field coils similar to those of the Columbia Non-neutral Torus (CNT)[Pedersen et al. Phys. Rev. Lett. 88, 205002 (2002)]. The optimized configuration has global magnetic well and a low helical ripple level comparable to that of Wendelstein 7-X (W7-X)[Wolf et al. Nucl. Fusion 57, 102020 (2017)]. The two interlocking coils have a smooth three-dimensional shape much simpler than those of advanced stellarators such as W7-X. This result opens up possibilities of future stellarator reactors with simplified coils.

Finding out how symmetry encodes optical polarization information into the selection rule in molecules and materials is important for their optoelectronic applications including spectroscopic analysis, display technology and quantum computation. Here, we extend the polarization-dependent selection rules from atoms to solid systems with point group descriptions via rotational operator for circular polarization and $2$-fold rotational operator (or reflection operator) for linear polarization. As a variant of graphene quantum dot (GQD), twisted bilayer graphene quantum dot (TBGQD) certainly inherits GQD's advantages including ultrathin thickness, excellent biocompatibility and shape- and size-tunable optical absorption/emission. We then naturally ask how the electronic structures and optical properties of TBGQDs rely on size, shape, twist angle and correlation effects. We build plentiful types of TBGQDs with $10$ point groups and obtain the optical selection rule database for all types, where the current operator matrix elements identify the generalized polarization-dependent selection rules. Our results show that both of the electronic and optical band gaps follow power-law scalings and the twist angle has the dominant role in modifying the size scaling. We map an atlas of optical conductivity spectra for both size and twist angle in TBGQDs. As a result of quantum confinement effect of finite size, in the atlas a new type of optical conductivity peaks absent in twisted bilayer graphene bulk is predicted theoretically with multiple discrete absorption frequencies from infrared to ultraviolet light, enabling applications on photovoltaic devices and photodetectors. The atlas and size scaling provide a full structure/symmetry-function interrelation and hence offers an excellent geometrical manipulation of optical properties of TBGQD as a building block in integrated carbon optoelectronics.

A neoclassically optimized compact stellarator with simple coils has been designed. The magnetic field of the new stellarator is generated by only four planar coils including two interlocking coils of elliptical shape and two circular poloidal field coils. The interlocking coil topology is the same as that of the Columbia Non-neutral Torus (CNT). The new configuration was obtained by minimizing the effective helical ripple directly via the shape of the two interlocking coils. The optimized compact stellarator has very low effective ripple in the plasma core implying excellent neoclassical confinement. This is confirmed by the results of the drift-kinetic code SFINCS showing that the particle diffusion coefficient of the new configuration is one order of magnitude lower than CNT's.

The incommensurate 30$^{\circ}$ twisted bilayer graphene (BG) possesses both relativistic Dirac fermions and quasiperiodicity with 12-fold rotational symmetry arising from the interlayer interaction [\href{https://science.sciencemag.org/content/361/6404/782}{Ahn et al., Science \textbf{361}, 782 (2018)} and \href{https://www.pnas.org/content/115/27/6928}{Yao et al., Proc. Natl. Acad. Sci. \textbf{115}, 6928 (2018)}]. Understanding how the interlayer states interact with each other is of vital importance for identifying and subsequently engineering the quasicrystalline order in the layered structures. Herein, via symmetry and group representation theory we unravel the interlayer hybridization selection rules governing the interlayer coupling in both untwisted and twisted BG systems. Compared with the only allowed equivalent hybridization in $D_{6h}$ untwisted BG, $D_6$ twisted BG permits equivalent and mixed hybridizations, and $D_{6d}$ graphene quasicrystal allows both equivalent and non-equivalent hybridizations. The energy-dependent hybridization strengths in graphene quasicrystal and $D_6$ twisted BG show two remarkable characteristics: (i) near the Fermi level the weak hybridization owing to the relatively large energy difference between Dirac bands from top and bottom layers, and (ii) in high-energy regions the electron-hole asymmetry of hybridization strength with stronger interlayer coupling for holes, which arises from the non-nearest-neighbor interlayer hoppings and the wave-function phase difference between paring states. These hybridization-generated band structures and their hybridization strength characteristics are verified by the calculated optical conductivity spectra. Our theoretical study paves a way for revealing the interlayer hybridization in van der Waals layered systems.

By a combined study with first-principles calculations and symmetry analysis, we theoretically investigate the electronic properties of monolayer MoSi$_2$N$_4$. While the spin-orbital coupling results in bands splitting, the horizontal mirror symmetry locks the spin polarization along z-direction. In addition, a three-band tight-binding model is constructed to describe the low-energy quasi-particle states of monolayer MoSi$_2$N$_4$, which can be generalized to strained MoSi$_2$N$_4$ and its derivatives. The calculations using the tight-binding model show an undamped $\sqrt{q}$-dependent plasmon mode that agrees well with the results of first-principles calculations. Our model can be extended to be suitable for future theoretical and numerical studies of low-energy properties in MoSi$_2$N$_4$ family materials. Furthermore, the study of electronic properties of monolayer MoSi$_2$N$_4$ paves a way for its applications in spintronics and plasmonics., Comment: 8 pages, 8 figures

The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the inorganic antiperovskite family has recently been reported to exhibit excellent optoelectronic properties. However, the current reports on the design of antiperovskite alloys are rare. In this work, we investigated the previously overlooked electronic property (e.g., conduction band convergence), static dielectric constant, and exciton binding energy in inorganic antiperovskite nitrides by first-principles calculations. Then, we reveal a linear relationship between tolerance factor and various physical quantities. Guided by the established structure-composition-property relationship in six antiperovskite nitrides X3NA (X2+ = Mg2+, Ca2+, Sr2+; A3- = P3-, As3-, Sb3-, Bi3-), for the first time, we design a promising antiperovskite alloy Mg3NAs0.5Bi0.5 with the quasi-direct band gap of 1.402 eV. Finally, we make a comprehensive comparison between antiperovskite nitrides and conventional halide perovskites for pointing out the future direction for device applications.

A new linked mirror device for magnetic confinement experiment is proposed. The new linked mirror device consists of two straight magnetic mirrors connected by two half-torus. The structure of the configuration as a whole is three dimensional because the two linear mirror sections are not parallel. The angle between the two mirror sections generates rotational transform which results in good magnetic confinement of toroidally processing passing particles. In this way the usual loss cone of the traditional linear mirror machines is eliminated. The single particle confinement is similar to that of tokamaks with most of particles well confined. The calculated neoclassical confinement is very good and is even better than that of an equivalent tokamak. Potentially the proposed linked mirror configuration can allow MHD stable high beta equilibria with good plasma confinement suitable for neutron sources and magnetic fusion reactors.

Ultraflatbands that have been theoretically and experimentally detected in a bunch of van der Waals stacked materials showing some peculiar properties, for instance, highly localized electronic states and enhanced electron-electron interactions. In this Letter, using an accurate tight-binding model, we study the formation and evolution of ultraflatbands in transition metal dichalcogenides (TMDCs) under low rotation angles. We find that, unlike in twisted bilayer graphene, ultraflatbands exist in TMDCs for almost any small twist angles and their wave function becomes more localized when the rotation angle decreases. Lattice relaxation, pressure and local deformation can tune the width of the flatbands, as well as their localization. Furthermore, we investigate the effect of spin-orbit coupling on the flatbands and discover spin/orbital/valley locking at the minimum of the conduction band at the K point of the Brillouin zone. The ultraflatbands found in TMDCs with a range of rotation angle below $7^\circ$, may provide an ideal platform to study strongly correlated states., Comment: 6 pages, 4 figures

30$^{\circ}$ twisted bilayer graphene demonstrates the quasicrystalline electronic states with 12-fold symmetry. These states are however far away from the Fermi level, which makes conventional Dirac fermion behavior dominating the low energy spectrum in this system. By using tight-binding approximation, we study the effect of external pressure and electric field on the quasicrystalline electronic states. Our results show that by applying the pressure perpendicular to graphene plane one can push the quasicrystalline electronic states towards the Fermi level. Then, the electron or hole doping of the order of $\sim$ $4\times10^{14}$ $cm^{-2}$ is sufficient for the coincidence of the Fermi level with these quasicrystalline states. Moreover, our study indicates that applying the electric field perpendicular to the graphene plane can destroy the 12-fold symmetry of these states and break the energy degeneracy of the 12-wave states, and it is easier to reach this in the conduction band than in the valence band. Importantly, the application of the pressure can recover the 12-fold symmetry of these states to some extent against the electric field. We propose a hybridization picture which can explain all these phenomena., Comment: 7 pages, 8 figures, 1 table

In this paper, the electronic properties of 30{\deg} twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means of the tight-binding approximation. We demonstrate the interlayer decoupling in the low-energy region from various electronic properties, such as the density of states, effective band structure, optical conductivity and Landau level spectrum. However, at Q points, the interlayer coupling results in the appearance of new Van Hove singularities in the density of states, new peaks in the optical conductivity and importantly the 12-fold-symmetry-like electronic states. The k-space tight-binding method is adopted to explain this phenomenon. The electronic states at Q points show the charge distribution patterns more complex than the 30{\deg} twisted bilayer graphene due to the symmetry decrease. These phenomena appear also in the 30{\deg} twisted interface between graphene monolayer and AB stacked bilayer., Comment: 8pages, 7 figures

Dodecagonal bilayer graphene quasicrystal has 12-fold rotational order but lacks translational symmetry which prevents the application of band theory. In this paper, we study the electronic and optical properties of graphene quasicrystal with large-scale tight-binding calculations involving more than ten million atoms. We propose a series of periodic approximants which reproduce accurately the properties of quasicrystal within a finite unit cell. By utilizing the band-unfolding method on the smallest approximant with only 2702 atoms, the effective band structure of graphene quasicrystal is derived. Novel features, such as the emergence of new Dirac points (especially the mirrored ones), the band gap at M point and the Fermi velocity are all in agreement with recent experiments. The properties of quasicrystal states are identified in the Landau level spectrum and optical excitations. Importantly, our results show that the lattice mismatch is the dominant factor determining the accuracy of layered approximants. The proposed approximants can be used directly for other layered materials in honeycomb lattice, and the design principles can be applied for any quasi-periodic incommensurate structures.

Out-of-plane vibrations are considered as the dominant factor limiting the intrinsic carrier mobility of suspended two-dimensional materials at low carrier concentrations. Anharmonic coupling between in-plane and flexural phonon modes is usually excluded from the consideration. Here we present a theory for the electron-phonon scattering, in which the anharmonic coupling between acoustic phonons is systematically taken into account. Our theory is applied to the typical group V two-dimensional semiconductors: hexagonal phosphorus, arsenic, and antimony. We find that the role of the flexural modes is essentially suppressed by their coupling with in-plane modes. At dopings lower than 10$^{12}$ cm$^{-2}$ the mobility reduction does not exceed 30\%, being almost independent of the concentration. Our findings suggest that compared to in-plane phonons, flexural phonons are considerably less important in the electronic transport of two-dimensional semiconductors, even at low carrier concentrations., Comment: Final version, 11 pages, 5 figures

High-performance $p$-type transparent conducting materials (TCMs) must exhibit a rare combination of properties including high mobility, transparency and $p$-type dopability. The development of high-mobility/conductivity $p$-type TCMs is necessary for many applications such as solar cells, or transparent electronic devices. Oxides have been traditionally considered as the most promising chemical space to dig out novel $p$-type TCMs. However, non-oxides might perform better than traditional $p$-type TCMs (oxides) in terms of mobility. We report on a high-throughput (HT) computational search for non-oxide $p$-type TCMs from a large dataset of more than 30,000 compounds which identified CaTe and Li$_\textrm{3}$Sb as very good candidates for high-mobility $p$-type TCMs. From our calculations, both compounds are expected to be $p$-type dopable: intrinsically for Li$_\textrm{3}$Sb while CaTe would require extrinsic doping. Using electron-phonon computations, we estimate hole mobilities at room-temperature to be about 20 and 70 cm$^2$/Vs for CaTe and Li$_\textrm{3}$Sb, respectively. The computed hole mobility for Li$_\textrm{3}$Sb is quite exceptional and comparable with the electron mobility in the best $n$-type TCMs., Comment: 10 pages, 5 figures

We report on a theoretical study of electronic and magnetic properties of hydrogen-saturated InSe nanoribbons (H-ZISNs). Based on hybrid-functional first-principles calculations, we find that H-ZISNs exhibit tunable half-metallicity and short-range ferromagnetic order. We first show that p-type doping turns narrow H-ZISNs from semimetal to half-metal with spin-polarization along In-terminated edge. This behavior is further analyzed in terms of a two-band tight-binding model, which provides a tractable description of the H-ZISN electronic structure, and serves as a starting point for the determination of magnetic interactions. The dominant exchange interaction determined within the Heisenberg model is found to be ferromagnetic independently of the ribbon width and charge doping. Short-range stability of magnetic order is assessed in terms of the zero-field spin correlation length, which is found to be about 1 nm at liquid nitrogen temperatures. Finally, by calculating spin-dependent transport properties, we find a doping regime in which strongly spin-selective electrical conductivities can be observed. Our findings suggest that H-ZISNs are appealing candidates for the realization of spintronic effects at the nanoscale.

We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to few-layer structures. The energy splitting of bilayer borophene at $\Gamma$ point near the Fermi level is about 1.7 eV, much larger than the values (0.5--1 eV) of other layered semiconductors, indicating much stronger vdW interactions in metallic layered borophene. In particular, the critical strains are enhanced by increasing the number of layers, leading to much more flexibility than that of monolayer structure. On the one hand, because of the buckled atomic structures, the out-of-plane negative Poisson's ratios are preserved as the layer-number increases. On the other hand, we find that the in-plane negative Poisson's ratios disappear in layered borophene, which is very different from puckered black phosphorus. The negative Poisson's ratio will recover if we enlarge the interlayer distance to 6.3 $\mbox\AA$, indicating that the physical origin behind the change of Poisson's ratios is the strong interlayer vdW interactions in layered borophene., Comment: 9 pages, 7 figures, 1 table