We report on a comprehensive first-principles study of phase stability in the Ni-Al binary, both at zero Kelvin and at finite temperature. First-principles density functional theory calculations of the energies of enumerated orderings on fcc and the sublattices of B2 not only predict the stability of known phases, but also reveal the stability of a family of ordered phases that combine features of $\mathrm{L}{1}_2$ and $\mathrm{L}{1}_0$ in different ratios to adjust their overall composition. The calculations also confirm the stability of vacancy ordered B2 derivatives that are stable in the Al-rich half of the phase diagram. We introduce strain order parameters to systematically analyze instabilities with respect to the Bain path connecting the fcc and bcc lattices. Many unstable orderings on both fcc and bcc are predicted around compositions of $x_{\text{Ni}}=0.625$, where a martensitic phase transformation is known to occur. Cluster expansion techniques together with Monte Carlo simulations were used to calculate a finite-temperature-composition phase diagram of the Ni-Al binary. The calculated phase diagram together with an analysis of Bain instabilities reveals the importance of anharmonicity in determining the phase bounds between the B2 based $\beta$ phase and the $\mathrm{L}{1}_2$ based ${\gamma }^{\prime }$ phase, as well as properties related to martensitic transformations that are observed upon quenching Ni-rich $\beta$.

We study magnetic properties and interfacial characteristics of all-epitaxial $D{0}_3-{\mathrm{Fe}}_3\mathrm{Si}/L{2}_1$- ${\mathrm{Fe}}_{3-x}{\mathrm{Mn}}_x\mathrm{Si}/L{2}_1-{\mathrm{Co}}_2\mathrm{FeSi}$ Heusler-compound trilayers grown on Ge(111) by room-temperature molecular beam epitaxy. We find that the magnetization reversal processes can be intentionally designed by changing the chemical composition of the intermediate ${\mathrm{Fe}}_{3-x}{\mathrm{Mn}}_x\mathrm{Si}$ layers because of their tunable ferromagnetic-paramagnetic phase-transition temperature. From first-principles calculations, interfacial half metallicity in the ${\mathrm{Co}}_2\mathrm{FeSi}$ layer is nearly expected when the sequence of stacking layers along $\langle 111\rangle$ of the ${\mathrm{Fe}}_2\mathrm{MnSi}/{\mathrm{Co}}_2\mathrm{FeSi}$ interface includes the atomic row of $L{2}_1$- or $B2$-ordered structures. We believe that ${\mathrm{Co}}_2\mathrm{FeSi}/{\mathrm{Fe}}_2\mathrm{MnSi}/{\mathrm{Co}}_2\mathrm{FeSi}$ trilayer systems stacked along $\langle 111\rangle$ will open a new avenue for high-performance current-perpendicular-to-plane giant magnetoresistive devices with Heusler compounds.

${\mathrm{LaRu}}_3{\mathrm{Si}}_2$ is a superconductor with a kagome lattice and transition temperature of 7 K. By doping different rare-earth and transition-metal elements on the La and Ru sites, the evolution of superconductivity has been extensively investigated. It is found that, except for doping Fe to Ru sites, all other dopants with rare-earth (Y, Lu, and Ce) or transition metals (Ni, Cr, and Cu) seem to suppress superconducting transition temperature in ${\mathrm{LaRu}}_3{\mathrm{Si}}_2$ very slowly. The quick suppression of superconductivity by Fe doping can be described by the Abrikosov-Gorkov relation. By fitting and analyzing the magnetic susceptibility data under a high magnetic field with the Curie-Weiss law, we find that the effective magnetic moments for Ni and Cr doped samples are very small, indicating that these ions actually do not behave like strong magnetic scattering centers as Fe ions do in the present environment. Our experiments on systematically doped samples and related analysis indicate that the superconducting gap in ${\mathrm{LaRu}}_3{\mathrm{Si}}_2$ has no sign change.

We study the model of Fe-based superconductors with intraorbital attraction, designed to favor a spontaneous orbital polarization. Previous studies of this model within the two-orbital approximation indicated that the leading instability is toward $s$-wave superconductivity and the subleading one is toward anti-ferro-orbital order, which breaks the translational symmetry of the crystal. The two-orbital approximation is, however, not consistent with the Fermi surface geometry of Fe superconductors, as it yields the wrong position of one of the hole pockets. Here we analyze the model with the same interaction but with realistic Fermi surface geometry (two hole pockets at the center of the Brillouin zone and two electron pockets at its boundary). We apply the parquet renormalization-group (pRG) technique to detect the leading instability upon the lowering of the temperature. We argue that the pRG analysis strongly favors a $q=0$ orbital order, which in the band basis is a $d$-wave Pomeranchuk order.

Quantum field theory predicts Weyl semimetals to possess a peculiar response of the longitudinal current density to the application of a DC magnetic field. This peculiar response, known as the chiral magnetic effect (CME), has been proposed as one of the signatures of the unique chiral anomaly of Weyl nodes. Here we show that such a response can in principle exist in a model without Weyl nodes. On the other hand, such a CME is at odds with a general result showing the vanishing of the bulk current in an equilibrium system on any real material with a lattice in an external magnetic field. Here we resolve this apparent contradiction by introducing a model where a current flows in response to a magnetic field even without Weyl nodes. We point out that the previous derivation of a vanishing CME in the limit of vanishing real frequency is a consequence of the assumption of periodic boundary conditions of the system. Consistent with recent work, we found the finite frequency CME to be nonvanishing in general when there was a nonvanishing Berry curvature on the Fermi surface. This does not necessitate having a topological Berry flux as in the case of a Weyl node. Finally, we study how the perturbation theory in magnetic field might be more stable in the presence of disorder. We find that in a realistic disordered system, the chiral magnetic response is really a dynamical phenomena and vanishes in the DC limit.

Interaction effects have been a subject of contemporary interest in topological phases of matter. But in the presence of interactions, the accurate determination of topological invariants in their general form is difficult due to their dependence on multiple integrals containing Green's functions and their derivatives. Here we employ the recently proposed “effective topological Hamiltonian” approach to explore interaction-induced topological phases in the time-reversal-invariant Hofstadter-Hubbard model. Within this approach, the zero-frequency part of the self-energy is sufficient to determine the correct topological invariant. We combine the topological Hamiltonian approach with the local self-energy approximation, both for the static and the full dynamical self-energy evaluated using dynamical mean field theory (DMFT), and present the resulting phase diagram in the presence of many-body interactions. We investigate the emergence of quantum spin Hall (QSH) states for different interaction strengths by calculating the ${\mathbb{Z}}_2$ invariant. The interplay of strong correlations and a staggered potential also induces magnetic long-range order with an associated first order transition. We present results for the staggered magnetization ($m_s$), staggered occupancy ($n_s$), and double occupancy across the transition.

The ability to manipulate plasmons is driving new developments in electronics, optics, sensing, energy, and medicine. Despite the massive momentum of experimental research in this direction, a predictive quantum-mechanical framework for describing electron-plasmon interactions in real materials is still missing. Here, starting from a many-body Green's function approach, we develop an ab initio approach for investigating electron-plasmon coupling in solids. As a first demonstration of this methodology, we show that electron-plasmon scattering is the primary mechanism for the cooling of hot carriers in doped silicon, it is key to explaining measured electron mobilities at high doping, and it leads to a quantum zero-point renormalization of the band gap in agreement with experiment.

We show that for lattice-mismatched zinc-blende-type (110)-grown quantum wells a significant contribution to the zero-magnetic-field spin splitting of electron subbands comes from strain-induced spin-orbit coupling. Combining the envelope function theory and atomistic tight-binding approach, we calculate spin-orbit splitting constants for realistic quantum wells. It is found that the strain due to lattice mismatch in conventional GaAs/AlGaAs structures may noticeably modify the spin splitting while in InGaAs/GaAs structures it plays a major role and may even change the sign of the spin splitting constant.

We study the decoherence and relaxation of a single elementary electronic excitation propagating in a one-dimensional chiral conductor. Using two-particle interferences in the electronic analog of the Hong-Ou-Mandel experiment, we analyze quantitatively the decoherence scenario of a single electron propagating along a quantum Hall edge channel at filling factor 2. The decoherence results from the emergence of collective neutral excitations induced by Coulomb interaction and leading, in one dimension, to the destruction of the elementary quasiparticle. This study establishes the relevance of electron quantum optics setups to provide stringent tests of strong interaction effects in one-dimensional conductors described by the Luttinger liquids paradigm.

The current-phase relation of a Josephson junction can reveal valuable information about the processes influencing the supercurrent. In this paper we present direct measurements of the current-phase relation for Josephson junctions having a graphene barrier, obtained by a phase-sensitive SQUID interferometry technique. We find that the current-phase relation is forward skewed with respect to the commonly observed sinusoidal behavior for short junctions in the quasiballistic transport regime, consistent with predictions for the behavior of Dirac fermions in a Josephson junction. The skewness increases with critical current and decreases sharply with increasing temperature.

We study low-energy excitations of one-dimensional Galilean-invariant models integrable by Bethe ansatz and characterized by nonsingular two-particle scattering phase shifts. We prove that the curvature of the excitation spectra is described by the recently proposed phenomenological expression for the effective mass. Our results apply to such models as the repulsive Lieb-Liniger model and the hyperbolic Calogero-Sutherland model.

Recently, a new “type-II” Weyl fermion, which exhibits exotic phenomena, such as an angle-dependent chiral anomaly, was discovered in a new phase of matter where electron and hole pockets contact at isolated Weyl points [Nature (London) 527, 495 (2015)]. This raises an interesting question about whether its counterpart, i.e., a type-II Dirac fermion, exists in real materials. Here, we predict the existence of symmetry-protected type-II Dirac fermions in a class of transition metal dichalcogenide materials. Our first-principles calculations on ${\mathrm{PtSe}}_2$ reveal its bulk type-II Dirac fermions which are characterized by strongly tilted Dirac cones, novel surface states, and exotic doping-driven Lifshitz transition. Our results show that the existence of type-II Dirac fermions in ${\mathrm{PtSe}}_2$-type materials is closely related to its structural $P\overline{3}m1$ symmetry, which provides useful guidance for the experimental realization of type-II Dirac fermions and intriguing physical properties distinct from those of the standard Dirac fermions known before.

We consider determination of spin-orbit (SO) coupling constants for the two-dimensional electron gas from measurements of electric properties in rotated in-plane magnetic field. Due to the SO coupling the electron backscattering is accompanied by spin precession and spin mixing of the incident and reflected electron waves. The competition of the external and SO-related magnetic fields produces a characteristic conductance dependence on the in-plane magnetic field value and orientation which, in turn, allows for determination of the absolute value of the effective spin-orbit coupling constant as well as the ratio of the Rashba and Dresselhaus SO contributions.

We calculate the strength of the frequency-dependent on-site electronic interactions in the iron pnictides LaFeAsO, ${\mathrm{BaFe}}_2{\mathrm{As}}_2, {\mathrm{BaRu}}_2{\mathrm{As}}_2$, and LiFeAs and the chalcogenide FeSe from first principles within the constrained random phase approximation. We discuss the accuracy of an atomiclike parametrization of the two-index density-density interaction matrices based on the calculation of an optimal set of three independent Slater integrals, assuming that the angular part of the Fe $d$ localized orbitals can be described within spherical harmonics as for isolated Fe atoms. We show that its quality depends on the ligand-metal bonding character rather than on the dimensionality of the lattice: it is excellent for ionic-like Fe-Se (FeSe) chalcogenides and a more severe approximation for more covalent Fe-As (LaFeAsO, ${\mathrm{BaFe}}_2{\mathrm{As}}_2$) pnictides. We furthermore analyze the relative importance of different screening channels, with similar conclusions for the different pnictides but a somewhat different picture for the benchmark oxide ${\mathrm{SrVO}}_3$: the ligand channel does not appear to be dominant in the pnictides, while oxygen screening is the most important process in the oxide. Finally, we analyze the frequency dependence of the interaction. In contrast to simple oxides, in iron pnictides its functional form cannot be simply modeled by a single plasmon, and the actual density of modes enters the construction of an effective Hamiltonian determining the low-energy properties.

Associated with spin-orbit coupling (SOC) and inversion symmetry breaking, Rashba spin polarization opens an avenue for spintronic applications that was previously limited to ordinary magnets. However, spin-polarization effects in actual Rashba systems are far more complicated than what conventional single-orbital models would suggest. By studying via density functional theory and a multiorbital $k·p$ model a three-dimensional bulk Rashba system (free of complications by surface effects), BiTeI, we find that the physical origin of the leading spin-polarization effects is SOC-induced hybridization between spin and multiple orbitals, especially those with nonzero orbital angular momenta. In this framework we establish a general understanding of the orbital mapping, common to the surface of topological insulators and the Rashba system. Consequently, the intrinsic mechanism of various spin-polarization effects—which pertain to all Rashba systems, even those with global inversion symmetry—is understood as a manifestation of the orbital textures. This finding suggests a route for designing high-spin-polarization materials by considering the atomic-orbital content.

We study orbital entanglement production in a chaotic quantum dot with two-channel leads by varying the opacity of the contacts in the unitary and orthogonal Wigner-Dyson ensembles. We computed the occurrence probability of entangled states (squared norm) and its concurrence (entanglement level). We also define an entanglement production factor to properly evaluate the entanglement behavior in the system considering effective aspects. The results are numerically obtained through (i) integrations over random matrix ensembles (exact results) for the scenario of one contact ideally fixed and (ii) random matrix simulations for arbitrary contact opacities (sampling). Those outcomes are in mutual agreement and indicate that the optimum effective production of orbital entanglement is achieved when both contacts are ideal and the time-reversal symmetry is broken.

Despite its fundamental importance in condensed matter physics and geophysical implications, establishing the systematic and direct link between the pressure-induced structural changes in crystalline and noncrystalline low-$z$ oxides and their corresponding evolution in O $K$-edge core-electron excitation features under extreme compression has been challenging. Here we calculated the site-resolved partial density of states and O $K$-edge x-ray Raman scattering (XRS) spectra for two of the important oxide phases in the Earth's lower mantle, $\mathrm{MgSi}{\mathrm{O}}_3$ bridgmanite and post-bridgmanite, up to 120 GPa using ab initio calculations, revealing the electronic origins of the O $K$-edge features for oxides under compression. The absorption threshold $\left(E_A\right)$ and band gap increase linearly with a decrease in the O-O distance in diverse $\mathrm{Si}{\mathrm{O}}_2$ and $\mathrm{MgSi}{\mathrm{O}}_3$ high-pressure phases $[E_A\left(\mathrm{eV}\right)\approx -10.9d_{\text{O-O}}\left(\AA \right)+34.4]$, providing a predictive relationship between the $E_A$ and the O-O distances in the oxide at high pressure. Despite densification, upon isobaric phase transition from bridgmanite to post-bridgmanite at 120 GPa, a decrease in band gap results in a decrease in edge energy because of an increase in O-O distance. The oxygen proximity is a useful structural proxy of oxide densification upon compression, as it explains the pressure-induced changes in O $K$-edge XRS features of crystalline and amorphous $\mathrm{Si}{\mathrm{O}}_2$ and $\mathrm{MgSi}{\mathrm{O}}_3$ at high pressures. These results can be applied to studies of the pressure-bonding transitions in a wide range of oxides under extreme compression.

We report on structuring-induced changes of the magnetic anisotropy of cylindrical nanostructures which are carved out of thin Pt/Co/Pt films. The magnetic properties of films and structures with a diameter of about 34 nm were investigated via magneto-optic Kerr effect. The magnetic anisotropy is determined for both films and nanostructures for varying Co thicknesses (0.5–7 nm). In general, the nanostructures exhibit larger perpendicular anisotropy than the films. On thickness increase of the Co layer two spin reorientation transitions at about 2.2 and 5 nm are found. At 2.2 nm the nanostructures exhibit the transition from perpendicular to in-plane orientation of magnetization while at 5 nm the reversed transition is found. The variation of the magnetic anisotropy of the Co nanostructures is not solely caused by the change of shape anisotropy. The net change, corrected for the shape, reveals a reduction of strain in the thinnest Co layers while the increase of the anisotropy of the nanostructures at higher Co thicknesses is caused by a transformation of the Co lattice from fcc to hcp.