First-principles investigation of magnetism and electronic structures of substitutional 3d3d transition-metal impurities in bcc Fe

The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary Fe-C-$X$ systems rather than the binary Fe-$X$ systems, in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin-polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically, to the host Fe atoms. The calculated total magnetization ($M$) of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in $M$ are attributed to nearest neighbor interactions, mostly between the impurity and host atoms. The atom averaged magnetic moment is shown to follow generally the well-known Slater-Pauling curve, but our results do not follow the linearity of the Slater-Pauling curve. We attribute this discrepancy to the weak ferromagnetic nature of bcc Fe. The calculated Fermi contact hyperfine fields follow the trend of the local magnetic moments. The effect of spin-orbit coupling is found not to be significant although it comes into prominence at locations far from the impurity sites.Comment: 26 pages, 11 figure

Hopping versus bulk conductivity in transparent oxides: 12CaO - 7Al₂O₃

First-principles calculations of the mayenite-based oxide, [Ca12Al14O32]2+(2e-), reveal the mechanism responsible for its high conductivity. A detailed comparison of the electronic and optical properties of this material with those of the recently discovered transparent conducting oxide, H-doped UV-activated Ca12Al14O33, allowed us to conclude that the enhanced conductivity in [Ca12Al14O32]2+(2e-) is achieved by elimination of the Coulomb blockade of the charge carriers. This results in a transition from variable range-hopping behavior with a Coulomb gap in H-doped UV-irradiated Ca12Al14O33, to bulk conductivity in [Ca12Al14O32]2+(2e-). Further, the high degree of delocalization of the conduction electrons obtained in [Ca12Al14O32]2+(2e-) indicates that it cannot be classified as an electride, as originally suggested

Topological and magnetic phase transitions in Bi2Se3 thin films with magnetic impurities

When topological insulators meet broken time-reversal symmetry, they bring forth many novel phenomena, such as topological magnetoelectric, half-quantum Hall, and quantum anomalous Hall effects. From the well-known quantum spin Hall state in Bi2Se3 thin films, we predict various topological and magnetic phases when the time-reversal symmetry is broken by magnetic ion doping. As the magnetic ion density increases, the system undergoes successive topological or magnetic phase transitions due to variation of the exchange field and the spin-orbit coupling. In order to identify the topological phases, we vary the spin-orbit coupling strength from zero to the original value of the system and count the number of band crossings between the conduction and valence bands, which directly indicates the change of the topological phase. This method provides a physically intuitive and abstract view to figure out the topological character of each phase and the phase transitions between them.open121

Interfacial Dirac Cones from Alternating Topological Invariant Superlattice Structures of Bi2Se3

When the three-dimensional topological insulators Bi2Se3 and Bi2Te3 have an interface with vacuum, i.e., a surface, they show remarkable features such as topologically protected and spin-momentum locked surface states. However, for practical applications, one often requires multiple interfaces or channels rather than a single surface. Here, for the first time, we show that an interfacial and ideal Dirac cone is realized by alternating band and topological insulators. The multichannel Dirac fermions from the superlattice structures open a new way for applications such as thermoelectric and spintronics devices. Indeed, utilizing the interfacial Dirac fermions, we also demonstrate the possible power factor improvement for thermoelectric applications.open282

New Candidates for Topological Insulators : Pb-based chalcogenide series

Here, we theoretically predict that the series of Pb-based layered chalcogenides, Pb$_n$Bi$_2$Se$_{n+3}$ and Pb$_n$Sb$_2$Te$_{n+3}$, are possible new candidates for topological insulators. As $n$ increases, the phase transition from a topological insulator to a band insulator is found to occur between $n=2$ and 3 for both series. Significantly, among the new topological insulators, we found a bulk band gap of 0.40eV in PbBi$_2$Se$_4$ which is one of the largest gap topological insulators, and that Pb$_2$Sb$_2$Te$_5$ is located in the immediate vicinity of the topological phase boundary, making its topological phase easily tunable by changing external parameters such as lattice constants. Due to the three-dimensional Dirac cone at the phase boundary, massless Dirac fermions also may be easily accessible in Pb$_2$Sb$_2$Te$_5$

Multiple Dirac fermions from a topological insulator and graphene superlattice

Graphene and three-dimensional topological insulators are well-known Dirac materials whose bulk and surface states are governed by Dirac equations. They not only show good transport properties but also carry various quanta related to the geometrical phase such as charge, spin, and valley Hall conductances. Therefore, it is a great challenge to combine the two Dirac materials together, realizing multiple Dirac fermions. By using first-principles density-functional-theory calculations, we demonstrate such a system built from topological insulator-band insulator-graphene superlattice structures. Hexagonal boron nitride is proposed as an ideal band-insulating material in gluing graphene and topological insulators, providing a good substrate for graphene and a sharp interface with a topological insulator. The power factors for p-type doping are largely enhanced due to the charge-conducting channels through multiple Dirac cones. The systems characterized by the coexistence of the topologically protected interfacial and graphene Dirac cones can pave the way for developing integrated devices for electronics, spintronics and valleytronics applications.open5

Dirac cone engineering in Bi2Se3 thin films

In spite of the clear surface-state Dirac cone features in bismuth-based three-dimensional strong topological insulator materials, the Dirac point known as the Kramers point and the topological transport regime are located near the bulk valence band maximum. As a result of a nonisolated Dirac point, the topological transport regime cannot be acquired and there possibly exist scattering channels between surface and bulk states as well. We show that an ideal and isolated Dirac cone is realized in a slab geometry made of Bi2Se3 with appropriate substitutions of surface Se atoms. As an extension of Dirac cone engineering, we also investigate Bi2Se3 ultrathin films with asymmetric or magnetic substitutions of the surface atoms, which can be linked to spintronics applications.open191

Orbital Ordering in Paramagnetic LaMnO₃ and KCuf₃

Ab initio studies of the stability of orbital ordering, its coupling to magnetic structure and its possible origins (electron-phonon and/or electron-electron interactions) are reported for two perovskite systems, LaMnO3 and KCuF3. We present an average spin state calculational scheme that allowed us to treat a paramagnetic state and to succesfully describe the experimental magnetic or orbital phase diagram of both LaMnO3 and KCuF3 in crystal structures when the Jahn-Teller distortions are neglected. Hence, we conclude that the orbital ordering in both compounds is purely electronic in origin

Electronic Structure and Light-Induced Conductivity of a Transparent Refractory Oxide

Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV irradiation in a transparent oxide, 12CaO · 7Al2O3, found by Hayashi et al. [Nature (London) 419, 462 (2002).] The charge transport associated with photoexcitation of an electron from H- occurs by electron hopping.We identify the atoms participating in the hops, determine the exact paths for the carrier migration, estimate the temperature behavior of the hopping transport, and predict a way to enhance the conductivity by specific doping