Disorder and pseudogap in strongly correlated systems: Phase diagram in the DMFT + Σ approach

The influence of disorder and pseudogap fluctuations on the Mott insulator-metal transition in strongly correlated systems has been studied in the framework of the generalized dynamic mean field theory (DMFT + Σ approach). Using the results of investigations of the density of states (DOS) and optical conductivity, a phase diagram (disorder-Hubbard interaction-temperature) is constructed for the paramagnetic Anderson-Hubbard model, which allows both the effects of strong electron correlations and the influence of strong disorder to be considered. Strong correlations are described using the DMFT, while a strong disorder is described using a generalized self-consistent theory of localization. The DOS and optical conductivity of the paramagnetic Hubbard model have been studied in a pseudogap state caused by antiferromagnetic spin (or charge) short-range order fluctuations with a finite correlation length, which have been modeled by a static Gaussian random field. The effect of a pseudogap on the Mott insulator-metal transition has been studied. It is established that, in both cases, the static Gaussian random field (related to the disorder or pseudogap fluctuations) leads to suppression of the Mott transition, broadening of the coexistence region of the insulator and metal phases, and an increase in the critical temperature at which the coexistence region disappears.     

Modeling of lightly-doped drain and source contact with boron and nitrogen in graphene nanoribbon

Graphene, a monolayer carbon atoms arranged in hexagonal honeycomb lattice possesses impressive electronic properties. It is utilized as channel, source and drain contact in graphene nanoribbon field-effect transistor (GNRFET). Zigzag graphene nanoribbon (ZGNR) is used as semi-metallic drain and source terminal to a pristine armchair graphene nanoribbon (AGNR) that acts as a semiconducting channel. In addition, a single dopant, either nitrogen or boron is added to create lightly-doped drain and source contact. The electronic properties of graphene nanoribbon (GNR) with lightly-doped drain and source contacts are obtained from tight-binding approach. With self-energy matrices, the lightly-doped contacts Hamiltonian matrices are combined with the pristine channel Hamiltonian matrix. The density of states (DOS) are simulated based on the non-equilibrium Green's Function (NEGF) formalism. Our findings are then compared with published research work. Furthermore, it is demonstrated that the DOS of the overall GNR structure still retain a small band gap and possess semiconducting properties when the channel is connected to semi-metallic contact at the drain and source terminal.     

关于多层超薄共格结构的导电性质

实验表明Nb/Ti多层超薄共格结构有特殊导电行为。我们认为这种行为反映了这类人工材料的超晶格能带结构特性。随着超晶格周期变小,它由金属的性质向半导体或半金属的性质过渡。超晶格调制使多层超薄共格结构中的电子态分为扩展的和在调制方向定域性很强的两种;它们在沿调制方向具有相差很大的有效质量。我们分别考虑两类电子态的贡献,计算了电阻率和电阻温度系数随超晶格周期的变化,结果显示出实验观察的行为。 关键词：     

First-principles study of structural stability, electronic and elastic properties of ZrC compounds

We theoretically study the possible pressure-induced structural phase transition, electronic and elastic properties of ZrC by using first-principles calculations based on density functional theory (DFT), in the presence and absence of spin-orbit coupling (SOC). The calculations indicate that there exists a phase transition from the NaCl-type (B1) structure to CsCl-type (B2) structure at the transition pressure of 313.2 GPa (without SOC) and 303.5 GPa (with SOC). The detailed structural changes during the phase transition were analyzed. The band structure shows that B1-ZrC is metallic. A pseudogap appears around the Fermi level of the total density of states (DOS) of the B1 phase of ZrC, which may contribute to its structural stability.     

First-principles study of high-pressure phase transformations in LaBi

An investigation into the structural stability and the electronic properties of LaBi under high pressure was conducted using first-principles calculations based on density functional theory (DFT), in the presence and absence of spin–orbit coupling (SOC). Our results demonstrate that there exists a structural phase transition from the NaCl-type (B1) structure to a primitive tetragonal (PT) structure at the transition pressure of 11.2 GPa (without SOC) and 12.9 GPa (with SOC). The chemical bond between La and Bi is mainly ionic. The band structure shows that B1-LaBi is metallic. A pseudogap appears around the Fermi level of the total density of states (DOS) of the B1 phase of LaBi, which may contribute to its stability.     

Quantum transport through a Z-shaped silicene nanoribbon

In this work,the electronic transport properties of Z-shaped silicene nanoribbon(ZsSiNR) structure are investigated.The calculations are based on the tight-binding model and Green's function method in Landauer-Biittiker formalism,in which the electronic density of states(DOS),transmission probability,and current-voltage characteristics of the system are calculated,numerically.It is shown that the geometry of the ZsSiNR structure can play an important role to control the electron transport through the system.It is observed that the intensity of electron localization at the edges of the ZsSiNR decreases with the increase of the spin-orbit interaction(SOI) strength.Also,the semiconductor to metallic transition occurs by increasing the SOI strength.The present theoretical results may be useful to design silicene-based devices in nanoelectronics.     

Eigenfunction fractality and pseudogap state near the superconductor-insulator transition

We develop a theory of a pseudogap state appearing near the superconductor-insulator (SI) transition in strongly disordered metals with an attractive interaction. We show that such an interaction combined with the fractal nature of the single-particle wave functions near the mobility edge leads to an anomalously large single-particle gap in the superconducting state near SI transition that persists and even increases in the insulating state long after the superconductivity is destroyed. We give analytic expressions for the value of the pseudogap in terms of the inverse participation ratio of the corresponding localization problem.     

High-pressure route to superhard boron-rich solids

Novel superhard phases are expected to be found among various high-pressure polymorphs of light element compounds. Besides diamond-like phases, the icosahedral boron-rich solids are of particular interest because they could combine high hardness with advanced electronic and phonon transport properties, lightness, high thermal and chemical stability. Here we review some recent results on high-pressure synthesis of novel boron-rich solids.     

Transport in two dimensional electronic micro-emulsions

In two dimensional electron systems with Coulomb or dipolar interactions, a direct transition, whether first or second order, from a liquid to a crystalline state is forbidden. As a result, between these phases there must be other (micro-emulsion) phases which can be viewed as a meso-scale mixture of the liquid and crystalline phases. We investigate the transport properties of these new electronic phases and present arguments that they are responsible for the various transport anomalies that have been seen in experiments on the strongly correlated 2DEG in high mobility semiconductor devices with low electron densities.     

An icosahedral quasicrystalline model for amorphous semiconductors

In the first article of this series an icosahedral quasicrystal with a tetracoordinated decoration of atoms was introduced as a model for amorphous semiconductors. The electronic structure is one of its most interesting features. Based upon a LCAO tight binding scheme with five orbitals sp³s* per atom the electronic density of states (DOS) is calculated by use of the recursion method. Various effects of the specific geometry on the DOS are investigated, including the topology of the tetracoordinated network, the corresponding dihedral angles, bond angles, bond lengths, and dangling bonds. These geometrical parameters are treated separately and therefore reveal their distinct influences on the DOS. The resulting effects are discussed regarding the DOS as a whole, while details are provided about variations of the outer band edges, shifts of maxima and first moments of uppermost valence band and lowest conduction band, and — most important — changes in the central gap. The properties of single wave functions are subject of the third article in this series.     

Closing the pseudogap by Zeeman splitting in Bi2Sr2CaCu2O8+y at high magnetic fields.

Interlayer tunneling resistivity is used to probe the low-energy density-of-states (DOS) depletion due to the pseudogap in the normal state of Bi2Sr2CaCu2O8+y. Measurements up to 60 T reveal that a field that restores DOS to its ungapped state shows strikingly different temperature and doping dependencies from the characteristic fields of the superconducting state. The pseudogap closing field and the pseudogap temperature T small star, filled evaluated independently are related through a simple Zeeman energy scaling. These findings indicate a predominant role of spins over the orbital effects in the formation of the pseudogap.     

Ab initio study of gold-doped zigzag graphene nanoribbons

The electronic transport properties of zigzag graphene nanoribbons (ZGNRs) through covalent functionalization of gold (Au) atoms is investigated by using non-equilibrium Green’s function combined with density functional theory. It is revealed that the electronic properties of Au-doped ZGNRs vary significantly due to spin and its non-inclusion. We find that the DOS profiles of Au-adsorbed ZGNR due to spin reveal very less number of states available for conduction, whereas non-inclusion of spin results in higher DOS across the Fermi level. Edge Au-doped ribbons exhibit stable structure and are energetically more favorable than the center Au-doped ZGNRs. Though the chemical interaction at the ZGNR–Au interface modifies the Fermi level, Au-adsorbed ZGNR reveals semimetallic properties. A prominent qualitative change of the I–V curve from linear to nonlinear is observed as the Au atom shifts from center toward the edges of the ribbon. Number of peaks present near the Fermi level ensures conductance channels available for charge transport in case of Au-center-substituted ZGNR. We predict semimetallic nature of the Au-adsorbed ZGNR with a high DOS peak distributed over a narrow energy region at the Fermi level and fewer conductance channels. Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. The outcomes are compared with the experimental and theoretical results available for other materials.     

Electrons in cuprates: A consistent ARPES view

Angle resolved photoemission spectroscopy (ARPES) has been playing a crucial role in understanding of physics behind high-temperature superconductivity. Our ARPES investigation of superconducting cuprates, performed over a decade and accomplished by very recent results, suggests a consistent view of electronic interactions in cuprates which provides natural explanation of both the origin of the pseudogap state and the mechanism for high-temperature superconductivity. Within this scenario, the spin-fluctuations play a decisive role in formation of the fermionic excitation spectrum in the normal state and are sufficient to explain the high transition temperatures to the superconducting state while the pseudogap phenomenon is a consequence of a Peierls-type intrinsic instability of electronic system to formation of an incommensurate density wave. In view of these results and their projection to numerous other materials, two general questions are arising: is the normal state in 2D metals ever stable and how does this intrinsic instability interplay with superconductivity?     

Quantum coherent effects in Anderson insulators

During the last two decades quantum interference effects have been extensively studied in the transport properties of diffusive systems such as metals and semiconductors. When the spatial disorder in these systems exceeds a critical value the electronic wavefunctions are localized and their ground state is insulating (the Anderson transition). At finite temperatures charge transport in this phase involves phonon-assisted tunnelling between localized states. This mode of transport is purely quantum mechanical and has no classical analogue. Anderson insulators are therefore the paradigmatic system for studying interference phenomena of electron waves in random media. In this paper we discuss the question of quantum coherence in Anderson insulators and review some of the experimental manifestations of interference phenomena in their transport properties.     

Specific heat and electrical resistivity of an icosahedral-structure Zr<Subscript>70</Subscript>Pd<Subscript>30</Subscript> alloy and of its amorphous and crystalline analogs

Binary icosahedral and crystalline phases of the Zr₇₀Pd₃₀ alloy were obtained in crystallization from the amorphous state during heat treatment. The specific heat and electrical resistivity of the icosahedral, amorphous, and crystalline phases were measured and compared. An increase in the electronic density of states on the Fermi surface, lattice softening, and an increase in the electron-phonon coupling constant were observed to occur with decreasing structural order. Despite the high valence electron density in the icosahedral phase, where the electronic densities of states are twice those in the crystal, the electrical resistivity of the icosahedral phase is ～50 times as high. Superconductivity was observed for the first time in the icosahedral phase of a binary system of transition metal atoms, Zr₇₀Pd₃₀.     

Nearly antiferromagnetic Fermi liquids: a progress report

I describe recent theoretical and experimental progress in understanding the physical properties of the two dimensional nearly antiferromagnetic Fermi liquids (NAFL's) found in the normal state of the cuprate superconductors. In such NAFL's, the magnetic interaction between planar quasiparticles is strong and peaked at or near the commensurate wave vector, Q ≡ (fy fy). For the optimally doped and underdoped systems, the resulting strong antiferromagnetic correlations produce three distinct magnetic phases in the normal state: mean field above T_cr, pseudoscaling between T_cr and T_*, and pseudogap below T_*. I present arguments which suggest that the physical origin of the pseudogap found in the quasiparticle spectrum below Tcr is the formation of a precursor to a spin-densitywave- state, describe the calculations based on this scenario of the dynamical spin susceptibility, Fermi surface evolution, transport, and Hall effect, and summarize the experimental evidence in its support.     

Composition-dependent electrical resistivity in an Al-Re-Si 1 /1-cubic approximant phase: an indication of electron confinement in clusters

We report the synthesis of alpha-AlReSi and show that it is a 1/1-cubic approximant phase of the icosahedral quasicrystal with a = 12.9 A. The trend of the resistivity of the new approximant phase shows a nonmetallic character, similar to those seen in the stable icosahedral phases. The resistivity depends sensitively on the Re concentration and the nonmetallic transport is observed only at the Re concentration close to 17.4 at. %, where the transition metal sites in the icosahedral cluster are exclusively occupied by Re atoms. In view of a recent ab initio calculation, the present result suggests strongly the formation of the virtual bound states, or confinement of electrons, in the icosahedral clusters of transition metal atoms.     

Magnetism and electronic structure of the intermetallic compound Ce5CuBi3

We have studied the electronic structure as well as magnetic, electronic transport and thermodynamic properties of the intermetallic compound Ce₅CuBi₃. It was found that Ce₅CuBi₃ undergoes three successive phase transitions at 25?K, 13.7?K and 3.5?K. We attribute the multiple magnetic phase transition to be associated with the two non-equivalent magnetic sublattices of the magnetic Ce ions. The investigated compound is characterized by an enhanced ratio C_p /T at 2?K, which may be interpreted as being due to the nearness of the 4f-level to the Fermi level and some contribution of magnon excitation. The core-level photoemission spectra indicate that Ce ions in Ce₅CuBi₃ are very close to trivalent which is consistent with the magnetic susceptibility data. The calculated band structures using the scalar-relativistic linear muffin-tin orbital method in the atomic sphere approximation and the all-electron full potential linear augmented plane wave plus local orbitals method have been performed for the non-magnetic ground state and as well as for collinear ferromagnetic and ferrimagnetic spin alignments. The largest stabilization energy is found in the case of a ferromagnetic structure. The calculated moments on the two sites of the Ce atoms are in agreement with the experimental value (0.93?μ _B /Ce). The calculations predict that the studied compound has a pseudogap in the DOS curve. Analysis of the partial DOS suggests some differences in hybridization strengths between the Ce-Bi and Ce-Cu orbitals.     

稳态Cu-Zr二十面体团簇电子结构的密度泛函研究

采用第一原理对以Cu为心的低能稳态Cu_nZ_(r13-n)(n=6,7,8,9)二十面体团簇的电子结构进行计算,结果表明:同一化学组分下,以Cu为心的Cu-Zr二十面体团簇中出现的同类原子聚集现象可以增强团簇的稳定性,降低费米能级(EF)上的电子数N(EF),这为低能稳态团簇拥有较小的N(EF)提供了深层次的理论解释.进一步的差分电子密度与Mulliken布居分析得知,Cu-Zr二十面体中共价键与离子键共存,成键态与反键态共存,且团簇在形成时壳层Zr与中心Cu原子是电子的提供者,壳层Cu是电子的获得者.该电荷转移方向是金属玻璃中以Cu为心的Cu-Zr二十面体团簇普遍遵循的规律,不随团簇的化学序参数及化学组分的变化而变化.计算的红外振动谱为实验上准确表征不同二十面体原子团提供了一种新的思路.     

Condensation effects of excitons

The theory of the electronic excitations in a highly excited semiconductor is presented. The relaxation processes, the formation of excitons and excitonic molecules, the interaction among the various forms of electronic excitations, as well as their optical and thermodynamical properties are analyzed. At low temperatures one expects condensations into the quantum statistically degenerate phases of the excitonic molecules and of the electron-hole plasma. The physical properties of these low temperature phases are investigated. Possibilities and previous attempts to observe the Bose-Einstein condensation in excitonic systems are discussed critically. The experimental observations of the electron-hole liquid phase transition are reviewed.