The electronic nematic state without magnetization emerges in various strongly correlated metals such as Fe-based and cuprate superconductors. To understand this universal phenomenon, we focus on the nematic state in Ti oxypnictide ${\mathrm{BaTi}}_2{(\mathrm{As},\mathrm{Sb})}_2\mathrm{O}$, which is expressed as the three-dimensional ten-orbital Hubbard model. The antiferromagnetic fluctuations are caused by the Fermi surface nesting. Interestingly, we find the spin-fluctuation-driven orbital order due to the strong orbital-spin interference, which is described by the Aslamazov-Larkin vertex correction (AL-VC). The predicted intra-unit-cell nematic orbital order is consistent with the recent experimental reports on ${\mathrm{BaTi}}_2{(\mathrm{As},\mathrm{Sb})}_2\mathrm{O}$. Thus, the spin-fluctuation-driven orbital order due to the AL-VC mechanism is expected to be universal in various two- and three-dimensional multiorbital metals.

We study the metal-insulator transition in the half-filled Hubbard model on a Kagome lattice using the variational cluster approximation. The strong coupling limit of the model corresponds to the $S=1/2$ Kagome Heisenberg antiferromagnet, which is known to have a singlet ground state, although its detail is still debated. As the results of the cluster methods generally depend much on the choice of the unit cluster, we have chosen the clusters that are compatible with these singlet ground states in the strong coupling case found so far, which basically consist of even number of sites. It is found that the correlated electrons on the Kagome lattice have a strong tendency to form valence-bond structures, which are the resonation of electrons on a single bond or several bonds forming loops. The zero-temperature metal-insulator transition at some interaction strength is possibly driven by the formation of such short range valence bonds and shows a second order character, which is distinctive from the Brinkman-Rice scenario. The electrons on these valence bonds further localizes onto each site as the interaction increases, and the valence bonds of electrons finally turn into magnetic singlet bonds between localized $S=1/2$ spins, which are consistent with the ground states of the Kagome antiferromagnet.

A stibarsen [derived from Latin stibium (antimony) and arsenic] or allemontite, is a natural form of arsenic antimonide (SbAs) with the same layered structure as arsenic and antimony. Thus, exploring the two-dimensional SbAs nanosheets is of great importance to gain insights into the properties of group V-V compounds at the atomic scale. Here, we propose a class of two-dimensional V-V honeycomb binary compounds, SbAs monolayers, which can be tuned from semiconductor to topological insulator. By ab initio density functional theory, both α-SbAs and γ-SbAs display a significant direct band gap, while others are indirect semiconductors. Interestingly, in an atomically thin β-SbAs polymorph, spin-orbital coupling is significant, which reduces its band gap by 200 meV. Especially under biaxial tensile strain, the gap of β-SbAs can be closed and reopened with concomitant change of band shapes, which is reminiscent of band inversion known in many topological insulators. In addition, we find that the $Z_2$ topological invariant is 1 for β-SbAs under the tensile strain of 12%, and the nontrivial topological feature of β-SbAs is also confirmed by the gapless edge states which cross linearly at the Γ point. These ultrathin group-V-V semiconductors with outstanding properties are highly favorable for applications in alternative optoelectronic and quantum spin Hall devices.

We theoretically study the magnetoconductivity of Weyl semimetals with a surface boundary under $\mathbf{E}\left|\right|\mathbf{B}$ geometry and demonstrate that the topological surface state plays an essential role in the magnetotransport. In the long-range-disorder limit where the scattering between the two Weyl nodes vanishes, the conductivity diverges in the bulk model (i.e., periodic boundary condition) as usually expected since the direct internode relaxation is absent. In the presence of the surface, however, the internode relaxation always takes place through the mediation by the surface states, and that prevents the conductivity divergence. The magnetic-field dependence becomes also quite different between the two cases, where the conductivity linearly increases in $B$ in the surface boundary case, in contrast to $B$-independent behavior in the bulk periodic case. This is an interesting example in which the same system exhibits completely different properties in the surface boundary condition and the periodic boundary condition even in the macroscopic size limit. In the short-range regime where the direct intervalley scattering is dominant, the surface states are irrelevant, and the conductivity approaches that of the bulk periodic model.

We experimentally investigate the nonlinear response of a multilayer graphene resonator using a superconducting microwave cavity to detect its motion. The radiation pressure force is used to drive the mechanical resonator in an optomechanically induced transparency configuration. By varying the amplitudes of drive and probe tones, the mechanical resonator can be brought into a nonlinear limit. Using the calibration of the optomechanical coupling, we quantify the mechanical Duffing nonlinearity. By increasing the drive force, we observe a decrease in the mechanical dissipation rate at large amplitudes, suggesting a negative nonlinear damping mechanism in the graphene resonator. Increasing the optomechanical backaction further, we observe instabilities in the mechanical response.

Motivated by recent developments in nitrogen-rich transition-metal nitrides, the stability of chromium mononitride (CrN) and the possible formation of chromium dinitride $\left(\mathrm{Cr}{\mathrm{N}}_2\right)$ are studied using density functional theory (with the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation, local density approximation plus U, and Heyd-Scuseria-Ernzerhof hybrid exchange-correlation potentials), ab initio evolutionary algorithm, as well as ab initio molecular dynamics. It is found that low-temperature orthorhombic CrN will transform into a hexagonal-close-packed (hcp) structure at above 108 GPa. Two hcp $\mathrm{Cr}{\mathrm{N}}_2$, constructed by replacing the interstitial nitrogen in hcp CrN with nitrogen-nitrogen units, are predicted to be stable at above 7 GPa due to the physics of precompression. We show that the Cr-N bond length in hcp $\mathrm{Cr}{\mathrm{N}}_2$ at 0 GPa is comparable to that of the CrN prototype at more than 45 GPa, and the electrons have been transformed from itinerant to localized, which results in unique metal-insulator transitions and a high hardness of 46 GPa. These results, therefore, provide crucial insights for designing covalence-dominated transition-metal compounds.

We investigate nonlinear elastic deformations in the phase field crystal model and derived amplitude equation formulations. Two sources of nonlinearity are found, one of them is based on geometric nonlinearity expressed through a finite strain tensor. This strain tensor is based on the inverse right Cauchy-Green deformation tensor and correctly describes the strain dependence of the stiffness for anisotropic and isotropic behavior. In isotropic one- and two-dimensional situations, the elastic energy can be expressed equivalently through the left deformation tensor. The predicted isotropic low-temperature nonlinear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative $K^{\prime }=4$ for bcc. A two-dimensional generalization suggests $K_{2D}^{\prime }=5$. These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical nonlinearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformation, the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator ${\mathrm{Bi}}_2{\mathrm{Te}}_3$ doped with Mn atoms in substitutional $\left({\mathrm{Mn}}_{\mathrm{Bi}}\right)$ and interstitial van der Waals gap positions $\left({\mathrm{Mn}}_i\right)$, which act as acceptors and donors, respectively. The effect of native ${\mathrm{Bi}}_{\mathrm{Te}}$- and ${\mathrm{Te}}_{\mathrm{Bi}}$-antisite defects and their influence on calculated electronic transport properties is also investigated. We have studied four models representing typical cases, namely, (i) ${\mathrm{Bi}}_2{\mathrm{Te}}_3$ with and without native defects, (ii) ${\mathrm{Mn}}_{\mathrm{Bi}}$ defects with and without native defects, (iii) the same, but for ${\mathrm{Mn}}_i$ defects, and (iv) the combined presence of ${\mathrm{Mn}}_{\mathrm{Bi}}$ and ${\mathrm{Mn}}_i$. It has been found that lattice relaxations around ${\mathrm{Mn}}_{\mathrm{Bi}}$ defects play an important role for both magnetic and transport properties. The resistivity is strongly influenced by the amount of carriers, their type, and by the relative positions of the Mn-impurity energy levels and the Fermi energy. Our results suggest strategies to tune bulk resistivities and also clarify the location of Mn atoms in samples. Calculations indicate that at least two of the considered defects have to be present simultaneously in order to explain the experimental observations, and the role of interstitials may be more important than expected.

The magnetic fields produced by ${\mathrm{Pu}}^{4+}$ centers have been measured by ${}^{19}\mathrm{F}$ NMR spectroscopy to elucidate the Pu-F electronic interactions in polycrystalline ${\mathrm{PuF}}_4$. Spectra acquired at applied fields of 2.35 and 7.05 T reveal a linear scaling of the ${}^{19}\mathrm{F}$ line shape. A model is presented that treats the line broadening and shifts as due to dipolar fields produced by Pu valence electrons in localized noninteracting orbitals. Alternative explanations for the observed line shape involving covalent Pu-F bonding, superexchange interactions, and electronic configurations with enhanced magnetic moments are considered.

A spin-torque nanopillar oscillator (STNO) that combines a perpendicular-to-plane polarizer (PERP) with an in-plane magnetized free layer is a good candidate for phase locking, which opens a potential approach to enhancement of the output power of STNOs. In this paper, the magnetic dipolar coupling effect is used as the driving force to synchronize two STNOs. We develop an approximation theory for synchronizing two identical and nonidentical pairs of PERP STNOs, by which the critical current of synchronization, dipolar coupling strength, phase-locking transient time, and frequency can be analytically predicted. These predictions are further confirmed by macrospin and micromagnetic simulations. Finally, we show the phase diagrams of the phase locking as a function of applied current and separation between two STNOs.

A comprehensive study of the doping dependence of the phase diagram of FeSe-based superconductors is still required due to the lack of a clean and systematic means of doping control. Here, we report on the magneto-optical imaging, thermodynamic and transport properties, as well as in situ angle-resolved photoemission spectroscopy (ARPES) studies of impurity scattering in stoichiometric FeSe single crystals. Co doping at the Fe site is found to decrease the superconducting transition temperature $\left(T_c\right)$. The upper critical field and specific heat all indicate a possible multiband superconductivity with strong coupling in the Co-doped system. A remarkable feature in FeSe is that its temperature dependent resistivity exhibits a wide hump at high temperatures, a signature of a crossover from a semiconductinglike behavior to metallic behavior. A structural tetragonal-to-orthorhombic phase transition $\left(T_s\right)$ (a consequence of the electronic nematicity) is suppressed by either physical or chemical pressures. Due to the reconstruction of the Fermi surface at $T_s$, specific heat anomalies at $T_s$ present $\mathrm{\Delta }{C}_p/T_s\approx {\gamma }_n$, being ${\gamma }_n$ the Sommerfield coefficient at low temperature. This reflect an additional electronic instability in the ${\mathrm{FeSe}}_{1-x}{\mathrm{S}}_x$ system. ARPES data between 180 and 282 K indicates the existence of a chemical potential shift with increasing thermal excitations, resulting in a change of the Fermi-surface topology and exhibiting a semimetal behavior. We found that the temperature-induced Lifshitz transition is much higher than the temperature for the nematic order.

It has recently been proposed and experimentally demonstrated that it is possible to generate large thermoelectric effects in ferromagnet/superconductor structures due to a spin-dependent particle-hole asymmetry. Here, we show theoretically that quasiparticle tunneling between two spin-split superconductors enhances the thermoelectric response manyfold compared to when only one such superconductor is used, generating Seebeck coefficients ($\mathcal{S}>1$ mV/K) and figures of merit ($ZT\simeq 40$) far exceeding the best bulk thermoelectric materials, and it also becomes more resilient toward inelastic-scattering processes. We present a generalized Onsager response-matrix that takes into account spin-dependent voltage and temperature gradients. Moreover, we show that thermally induced spin currents created in such junctions, even in the absence of a polarized tunneling barrier, also become largest in the case in which spin-dependent particle-hole asymmetry exists on both sides of the barrier. We determine how these thermal spin-currents can be tuned both in magnitude and sign by several parameters, including the external field, the temperature, and the superconducting phase difference.

We study the Josephson current in long ballistic superconductor-monolayer graphene-superconductor junctions. As a first step, we have developed an efficient computational approach to calculate the Josephson current in tight-binding systems. This approach can be particularly useful in the long-junction limit, which has hitherto attracted less theoretical interest but has recently become experimentally relevant. We use this computational approach to study the dependence of the critical current on the junction geometry, doping level, and an applied perpendicular magnetic field $B$. In zero magnetic field we find a good qualitative agreement with the recent experiment of M. Ben Shalom et al. [Nat. Phys. 12, 318 (2016)] for the length dependence of the critical current. For highly doped samples our numerical calculations show a broad agreement with the results of the quasiclassical formalism. In this case the critical current exhibits Fraunhofer-like oscillations as a function of $B$. However, for lower doping levels, where the cyclotron orbit becomes comparable to the characteristic geometrical length scales of the system, deviations from the results of the quasiclassical formalism appear. We argue that due to the exceptional tunability and long mean free path of graphene systems a new regime can be explored where geometrical and dynamical effects are equally important to understand the magnetic field dependence of the critical current.

Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together with analytic perturbative results from the high- and low-density regimes. Near-exact energies are obtained by performing accurate diffusion Monte Carlo calculations, while HF energies are usually assumed to be the Fermi fluid HF energy. However, it has been known since the seminal work of A. W. Overhauser [Phys. Rev. Lett. 3, 414 (1959); Phys. Rev. 128, 1437 (1962)] that one can obtain lower, symmetry-broken (SB) HF energies at any density. Here, we have computed the SBHF energies of the one-dimensional UEG and constructed a SB version of the LDA (SBLDA) from the results. We compare the performance of the LDA and SBLDA functionals when applied to one-dimensional systems, including atoms and molecules. Generalization to higher dimensions is also discussed.

We analyze conditions for the observation of a low-energy SU(4) fixed point in capacitively coupled quantum dots. One problem, due to dots with different couplings to their baths, has been considered by L. Tosi, P. Roura-Bas, and A. A. Aligia, J. Phys.: Condens. Matter 27, 335601 (2015). They showed how symmetry can be effectively restored via the adjustment of individual gates voltages, but they make the assumption of infinite on-dot and interdot interaction strengths. A related problem is the difference in the magnitudes between the on-dot and interdot strengths for capacitively coupled quantum dots. Here we examine both factors, based on a two-site Anderson model, using the numerical renormalization group to calculate the local spectral densities on the dots and the renormalized parameters that specify the low-energy fixed point. Our results support the conclusions of Tosi et al. that low-energy SU(4) symmetry can be restored, but asymptotically achieved only if the interdot interaction $U_{12}$ is greater than or of the order of the bandwidth of the coupled conduction bath $D$, which might be difficult to achieve experimentally. By comparing the SU(4) Kondo results for a total dot occupation $n_{\mathrm{tot}}=1$ and 2, we conclude that the temperature dependence of the conductance is largely determined by the constraints of the Friedel sum rule rather than the SU(4) symmetry and suggest that an initial increase of the conductance with temperature is a distinguishing characteristic feature of an $n_{\mathrm{tot}}=1$ universal SU(4) fixed point.

The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface and surface phenomena rather than bulk properties are key. One of the most fundamental qualities of a material-vacuum interface is the energy required to transfer an electron across this boundary, i.e., the work function. It is a crucial parameter for numerous applications, including organic electronics, field electron emitters, and thermionic energy converters. Being generally very resistant to degradation at high temperatures, transition metal oxides present a promising materials class for such devices. We have performed a systematic study for perovskite oxides that provides reference values and, equally important, reports on materials trends and the tunability of work functions. Our results identify and classify dependencies of the work function on several parameters including specific surface termination, surface reconstructions, oxygen vacancies, and heterostructuring.

Two-dimensional electron systems with fascinating properties exist in multilayers of standard semiconductors, on helium surfaces, and in oxides. Compared to the two-dimensional (2D) electron gases of semiconductors, the 2D electron systems in oxides are typically more strongly correlated and more sensitive to the microscopic structure of the hosting lattice. This sensitivity suggests that the oxide 2D systems are highly tunable by hydrostatic pressure. Here we explore the effects of hydrostatic pressure on the well-characterized 2D electron system formed at ${\mathrm{LaAlO}}_3-{\mathrm{SrTiO}}_3$ interfaces [A. Ohtomo and H. Y. Hwang, Nature (London) 427, 423 (2004)] and measure a pronounced, unexpected response. Pressure of $\sim 2$ GPa reversibly doubles the 2D carrier density $n_s$ at 4 K. Along with the increase of $n_s$, the conductivity and mobility are reduced under pressure. First-principles pressure simulations reveal the same behavior of the carrier density and suggest a possible mechanism of the mobility reduction, based on the dielectric properties of both materials and their variation under external pressure.

Optical studies of a bright exciton provide only limited information about the hole anisotropy in a quantum dot. In this work we present a universal method to study heavy-hole anisotropy using a dark exciton in a moderate in-plane magnetic field. By analysis of the linear polarization of the dark exciton photoluminescence we identify two distinct contributions to the hole $g$ factor: the anisotropic one resulting in a fixed orientation of the dark exciton polarization for any direction of the magnetic field and the quasi-isotropic contribution, due to which the polarization orientation rotates with the magnetic field, but in the opposite direction. We employ the proposed method for a number of individual self-assembled CdTe/ZnTe quantum dots, demonstrating a variety of behaviors of in-plane hole $g$ factor: from almost fully anisotropic to almost quasi-isotropic. We conclude that, in general, both contributions play an important role and neither contribution can be neglected.

Considering the quantum dynamics of two-dimensional electron gas (2DEG) exposed to both a stationary magnetic field and an intense high-frequency electromagnetic wave, we found that the wave decreases the scattering-induced broadening of Landau levels. Therefore, various magnetoelectronic properties of two-dimensional nanostructures (density of electronic states at Landau levels, magnetotransport, etc.) are sensitive to irradiation by light. Thus, the elaborated theory paves the way for optically controlling the magnetic properties of 2DEG.