We suggest the tried approach of impurity band engineering to produce flat bands and additional nodes in Dirac materials. We show that surface impurities give rise to nearly flat impurity bands close to the Dirac point. The hybridization of the Dirac nodal state induces the splitting of the surface Dirac nodes and the appearance of new nodes at high-symmetry points of the Brillouin zone. The results are robust and not model dependent: the tight-binding calculations are supported by a low-energy effective model of a topological insulator surface state hybridized with an impurity band. Finally, we address the effects of electron-electron interactions between localized electrons on the impurity site. We confirm that the correlation effects, while producing band hybridization and Kondo effect, keep the hybridized band flat. Our findings open up prospects for impurity band engineering of nodal structures and flat-band correlated phases in doped Dirac materials.
Cyclotron resonance in highly doped graphene has been explored using infrared magnetotransmission. Contrary to previous work, which only focused on the magneto-optical properties of graphene in the quantum regime, here we study the quasi-classical response of this system. We show that it has a character of classical cyclotron resonance, with an energy which is linear in the applied magnetic field and with an effective cyclotron mass defined by the position of the Fermi level m = E_F/v_F^2.
The effects of biaxial tensile strain on the structure, electronic states, and mechanical properties of silicene are studied by ab-initio calculations. Our results show that up to 5% strain the Dirac cone remains essentially at the Fermi level, while higher strain induces hole doping because of weakening of the Si$-$Si bonds. We demonstrate that the silicene lattice is stable up to 17% strain. It is noted that the buckling first decreases with the strain (up to 10%) and then increases again, which is accompanied by a band gap variation. We also calculate the Grüneisen parameter and demonstrate…
We develop a theory for the long-wavelength plasma oscillation of a collection of charged massless Dirac particles in a solid, as occurring for example in doped graphene layers, interacting via the long-range Coulomb interaction. We find that the long-wavelength plasmon frequency in such a doped massless Dirac plasma is explicitly non-classical in all dimensions with the plasma frequency being proportional to \hbar^{-1/2}. We also show that the long wavelength plasma frequency of the D-dimensional superlattice made from such a plasma does not agree with the corresponding (D + 1)-dimensional bu…
At low energies, electrons in doped graphene sheets are described by a massless Dirac fermion Hamiltonian. In this work we present a semi-analytical expression for the dynamical density-density linear-response function of noninteracting massless Dirac fermions (the so-called "Lindhard" function) at finite temperature. This result is crucial to describe finite-temperature screening of interacting massless Dirac fermions within the Random Phase Approximation. In particular, we use it to make quantitative predictions for the specific heat and the compressibility of doped graphene sheets. We find …
In this report, we demonstrate that the energy gap in Cr-doped Bi2Se3 closes and reopens in oscillatory fashion with increasing sample thickness indicating the topological quantum phase transition driven by the quantum finite size effect. The pattern of the oscillation provides an evidence that Cr-doped Bi2Se3 can have a Dirac semimetal state depending on the sample thickness and Cr-content. This resolves the puzzle of non-magnetic gap opening at the Dirac point of topological insulators. An energy gap can be opened due to the quantum finite size confinement of the bands in Dirac semimetal sta…
We investigate the properties of a single substitutional Mn impurity and its associated acceptor state on the (111) surface of Bi$_2$Se$_3$ topological insulator. Combining ab initio calculations with microscopic tight-binding modeling, we identify the effects of inversion-symmetry and time-reversal-symmetry breaking on the electronic states in the vicinity of the Dirac point. In agreement with experiments, we find evidence that the Mn ion is in the ${+2}$-valence state and introduces an acceptor in the bulk band gap. The Mn-acceptor has predominantly $p$-character, and is localized mainly aro…
We discuss the dynamical polarization, plasmon dispersion, relaxation time, and the Friedel oscillation of screened potential of the two-dimension Dirac and three-dimension Weyl system (which are gapped) in the low-energy tigh-binding model. The results, like the Fermi wavevector, Thomas-Fermi wavevector, and longitudinal conductivity are obtained in different dimensions. Some important conclusions are detailedly discussed in this paper, including the screening character under short or long range Coulomb interaction, and the longitudinal conductivity in two- or three-dimensions. The longitudin…
Thin flakes of black phosphorus (BP) are a two-dimensional (2D) semiconductor whose energy gap is predicted being sensitive to the number of layers and external perturbations. Very recently, it was found that a simple method of potassium (K) doping on the surface of BP closes its band gap completely, producing a Dirac semimetal state with a linear band dispersion in the armchair direction and a quadratic one in the zigzag direction. Here, based on first-principles density functional calculations, we predict that, beyond the critical K density of the gap closure, 2D massless Dirac Fermions (i.e…
Proximity-induced magnetic effects on the surface Dirac spectra of topological insulators are investigated by scanning tunneling spectroscopic (STS) studies of bilayer structures consisting of undoped Bi2Se3 thin films on top of Cr-doped Bi2Se3 layers. For thickness of the top Bi2Se3 layer equal to or smaller than 3 quintuple layers (QL), a spatially inhomogeneous surface spectral gap Δopens up below T_c^{2D}, which is much higher than the bulk Curie temperature T_c^{3D}. The mean value and spatial homogeneity of the gap Δgenerally increase with increasing c-axis magnetic field (H) and increas…
A theory is developed for the density and temperature dependent carrier conductivity in doped three-dimensional (3D) Dirac materials focusing on resistive scattering from screened Coulomb disorder due to random charged impurities (e.g., dopant ions and unintentional background impurities). The theory applies both in the undoped intrinsic ("high-temperature", $T \gg T_F$) and the doped extrinsic ("low-temperature", $T \ll T_F$) limit with analytical scaling properties for the carrier conductivity obtained in both regimes, where $T_F$ is the Fermi temperature corresponding to the doped free carr…
We introduce time-reversal-symmetry breaking by doping Cr atoms into the topmost quintuple layer or into the bulk of Sb2Te3 thin films. We find that even at a high Cr-doping level the Landau level spectrum keeps a good quality, enabling the first demonstration of deviation of the zero-mode Landau level, induced by the acquisition of a mass term in the surface states in the presence of surface or bulk magnetic doping. The magnitude of the mass term in the surface states increases with increasing Cr-doping level. Our observation suggests Cr-doped Sb2Te3 is a promising candidate for the realizati…
Motivated by a number of recent experimental studies, we have carried out the microscopic calculation of the quasiparticle self-energy and spectral function in a doped graphene when a symmetry breaking of the sublattices is occurred. Our systematic study is based on the many-body G$_0$W approach that is established on the random phase approximation and on graphene's massive Dirac equation continuum model. We report extensive calculations of both the real and imaginary parts of the quasiparticle self-energy in the presence of a gap opening. We also present results for spectral function, renorma…
The anomalous Hall effect (AHE) is a non-linear Hall effect appearing in magnetic conductors, boosted by internal magnetism beyond what is expected from the ordinary Hall effect. With the recent discovery of the quantized version of the AHE, the quantum anomalous Hall effect (QAHE), in Cr- or V-doped topological insulator (TI) (Sb,Bi)$_2$Te$_3$ thin films, the AHE in magnetic TIs has been attracting significant interest. However, one of the puzzles in this system has been that while Cr- or V-doped (Sb,Bi)$_2$Te$_3$ and V-doped Bi$_2$Se$_3$ exhibit AHE, Cr-doped Bi$_2$Se$_3$ has failed to exhib…
Dirac semimetals (DSMs) have topologically robust three-dimensional Dirac (doubled Weyl) nodes with Fermi-arc states. In heterostructures involving DSMs, charge transfer occurs at the interfaces, which can be used to probe and control their bulk and surface topological properties through surface-bulk connectivity. Here we demonstrate that despite a band gap in DSM films, asymmetric charge transfer at the surface enables one to accurately identify locations of the Dirac-node projections from gapless band crossings and to examine and engineer properties of the topological Fermi-arc surface state…
The electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic structures exhibit the quasi-rigid red shifts of the carbon-created energy bands, the Al-dominated valence and conduction bands, and many free electrons in the conduction Dirac cone. These are directly reflected in the special structures of density of states (DOS). The Al- and alkali-induced high free carrier densities are almost the same. There exist certain important differences among the Al-, alkali- and halogen-dope…
In newly discovered topological crystalline insulators (TCIs), the unique crystalline protection of the surface state (SS) band structure has led to a series of intriguing predictions of strain generated phenomena, from the appearance of pseudo-magnetic fields and helical flat bands, to the tunability of the Dirac SS by strain that may be used to construct "straintronic" nanoswitches. However, practical realization of this exotic phenomenology via strain engineering is experimentally challenging and is yet to be achieved. In this work, we have designed an experiment to not only generate and me…
We present a study on magnetotransport in films of the topological Dirac semimetal Cd$_{3}$As$_{2}$ doped with Sb grown by molecular beam epitaxy. In our weak antilocalization analysis, we find a significant enhancement of the spin-orbit scattering rate, indicating that Sb doping leads to a strong increase of the pristine band-inversion energy. We discuss possible origins of this large enhancement by comparing Sb-doped Cd$_{3}$As$_{2}$ with other compound semiconductors. Sb-doped Cd$_{3}$As$_{2}$ will be a suitable system for further investigations and functionalization of topological Dirac se…
Low frequency 1/f noise is investigated in graphene, encapsulated between hexagonal boron nitride (hBN) substrate in dual gated geometry. The overall noise magnitude is smaller as compared to graphene on Si/SiO2 substrate. The noise amplitude in the hole doped region is independent of carrier density while in the electron doped region, a pronounced peak is observed, at Fermi energy, EF ~ 90 meV. The physical mechanism of the anomalous noise peak in the electron doped region is attributed to the impurity states originating from the Carbon atom replacing the Nitrogen site in hBN crystal. Further…
We report the successful formation of bulk insulating ternary topological insulators candidate Bi2Se2Te (BST) by pulsed laser deposition technique. The films were deposited with sequential ablation of separate Bi2Se3 (BS) and Bi2Te3 (BT) targets. From the X-ray diffraction analysis and temperature dependent resistivity we were able to conclude that the as grown thin films have ordered chalcogen layers and the chemical potential in these thin films lie in the bulk gap. To realize entirely topological transport for any device applications it is essential to tune the chemical potential in the bul…
Due to high density of native defects, the prototypical topological insulator (TI), Bi$_2$Se$_3$, is naturally n-type. Although Bi$_2$Se$_3$ can be converted into p-type by substituting 2+ ions for Bi, only light elements such as Ca have been so far effective as the compensation dopant. Considering that strong spin-orbit coupling (SOC) is essential for the topological surface states, a light element is undesirable as a dopant, because it weakens the strength of SOC. In this sense, Pb, which is the heaviest 2+ ion, located right next to Bi in the periodic table, is the most ideal p-type dopant …
Recent theoretical considerations have demonstrated that freestanding graphene doped with alkali metals (AC x ) supports strong Dirac and weak acoustic plasmons. Here we show that when AC x is deposited on a metallic surface, the intense Coulomb screening completely washes out these collective modes. However, even small increase of separation between AC x and metallic surface causes recovery of AC x plasmonic properties and especially the enhancement of acoustic plasmons intensities not present in the freestanding case. We further provide the physical background of these intriguing phenomena. …
Topological insulators (TI) are a new class of quantum materials with insulating bulk enclosed by topologically protected metallic boundaries. The surface states of three-dimensional TIs have spin helical Dirac structure, and are robust against time reversal invariant perturbations. This extraordinary property is notably exemplified by the absence of backscattering by nonmagnetic impurities and the weak antilocalization (WAL) of Dirac fermions. Breaking the time reversal symmetry (TRS) by magnetic element doping is predicted to create a variety of exotic topological magnetoelectric effects. He…
A method for determining the type of charge carrier, electron or hole, which is transferred from metal contacts to graphene, is described. The Dirac point is found to shift toward more negative (positive) gate voltages for electron (hole) doping by shortening of the interelectrode spacing. The shift of the Dirac point is accompanied by an enhancement of the electron-hole conductivity asymmetry. Experimentally determined carrier types may be explained in terms of the metal work functions modified by interactions with graphene.
The efforts in the optimization of the physical and chemical properties related to the photocatalytic efficiency of TiO2 nanoparticles relies mainly on defect engineering strategies, been the structural and the doping the most common ones. The doping of the anatase TiO2 structure with lanthanides elements potentially can turns the TiO2 optical absorption into the visible range increasing drastically its photocatalytic efficiency. Here we show that the processing of TiO2 nanoparticles in oxygen atmosphere and the La doping stabilizes the anatase phase. The La incorporation takes place mainly in…
The presence of an exchange field in topological insulators reveals novel spin related phenomena derived from the combination of topology and magnetism. In the present work we show the controlled occurrence of either metallic or gapped topological Dirac states at the interface between ultrathin Cr films and the Bi$_2$Se$_3$ surface. The opening and closing of the gap at the Dirac point is caused by the spin reorientation transitions arising in the Cr films. We find that atom thin layers of Cr adhered to Bi$_2$Se$_3$ surfaces present a magnetic ground state with ferromagnetic planes coupled ant…
Ge with a quasi-direct band gap can be realized by strain engineering, alloying with Sn, or ultrahigh n-type doping. In this work, we use all three approaches together to fabricate direct-band-gap Ge-Sn alloys. The heavily doped n-type Ge-Sn is realized with CMOS-compatible nonequilibrium material processing. P is used to form highly doped n-type Ge-Sn layers and to modify the lattice parameter of P-doped Ge-Sn alloys. The strain engineering in heavily-P-doped Ge-Sn films is confirmed by x-ray diffraction and micro Raman spectroscopy. The change of the band gap in P-doped Ge-Sn alloy as a func…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be extremely beneficial for understanding the reactivity of graphene-based surfaces and finding optimisation strategies which would make these materials more suitable for targeted applications. Here we investigate the effects of compressive and tensile strain (up to +/-5%) on the structure, electronic properties and the reactivity of pure, N-doped and P-doped graphen…
Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by …
Recent theoretical studies employing density-functional theory have predicted BaBiO$_{3}$ (when doped with electrons) and YBiO$_{3}$ to become a topological insulator (TI) with a large topological gap (~ 0.7 eV). This, together with the natural stability against surface oxidation, makes the Bismuth-Oxide family of special interest for possible applications in quantum information and spintronics. The central question, we study here, is whether the hole-doped Bismuth Oxides, i.e. Ba$_{1-x}$K$_{x}$BiO$_{3}$ and BaPb$_{1-x}$Bi$_{x}$O$_{3}$, which are "high-Tc" bulk superconducting near 30 K, addit…
Topological insulators are distinguished from normal insulators by their bulk insulating gap and odd number of surface states connecting the inverted conduction and valence bands and showing Dirac cones at the time-reversal invariant points in the Brillouin zone. Bi-based three-dimensional strong topological insulator materials, Bi$_2$Se$_3$ and Bi$_2$Te$_2$, are known as high temperature topological insulators for their relatively large bulk gap and have one simple Dirac cone at the $Γ$ point. In spite of their clear surface state Dirac cone features, the Dirac point known as a Kramers point …
We study the spectral function and quasiparticle scattering in Li-decorated graphene (Li@graphene) with an atomistic $T$-matrix formalism and uncover adatom-induced spectral effects which shed light on experimentally observed angle-resolved photoemission spectroscopy (ARPES) features. From transport studies, alkali adatoms are known to introduce charged-impurity scattering limiting the carrier mobility. Here, we demonstrate that Li adatoms furthermore give rise to a low-energy impurity band centered at the $Γ$ point which originates from the hybridization between the atomic 2s state of the Li …
Magnetic doping of semiconductor nanostructures is actively pursued for applications in magnetic memory and spin-based electronics. Central to these efforts is a drive to control the interaction strength between carriers (electrons and holes) and the embedded magnetic atoms. In this respect, colloidal nanocrystal heterostructures provide great flexibility via growth-controlled `engineering' of electron and hole wavefunctions within individual nanocrystals. Here we demonstrate a widely tunable magnetic sp-d exchange interaction between electron-hole excitations (excitons) and paramagnetic manga…
Quantum anomalous Hall effect, with a trademark of dissipationless chiral edge states for electronics/spintronics transport applications, can be realized in materials with large spin-orbit coupling and strong intrinsic magnetization. After Haldane seminal proposal, several models have been presented to control/enhance the spin-orbit coupling and intrinsic magnetic exchange interaction. After brief introduction of Haldane model for spineless fermions, following three fundamental quantum anomalous Hall models are discussed in this perspective review: (i) low-energy effective four band model for …
By band engineering the iron chalcogenide Fe(Se,Te) via ab-initio calculations, we search for topological surface states and realizations of Majorana bound states. Proposed topological states are expected to occur for non-stoichiometric compositions on a surface Dirac cone where issues like disorder scattering and charge transfer between relevant electronic states have to be addressed. However, this surface Dirac cone is well above the Fermi-level. Our goal is to theoretically design a substituted crystal in which the surface Dirac cone is shifted towards the Fermi-level by modifying the bulk …
V-doped (Bi,Sb)$_2$Te$_3$ has a ten times higher magnetic coercivity than its Cr-doped counterpart and therefore is believed to be a superior system for the quantum anomalous Hall effect (QAHE). The QAHE requires the opening of a magnetic band gap at the Dirac point. We do not find this gap by angle-resolved photoelectron spectroscopy down to 1 K. By x-ray magnetic circular dichroism (XMCD) we directly probe the magnetism at the V site and in zerofield. Hysteresis curves of the XMCD signal show a strong dependence of the coercivity on the ramping velocity of the magnetic field. The XMCD signal…
Aiming at the future spintronics device applications of the spin-polarized surface states in three-dimensional topological insulator, a highly insulating bulk state and a tunable Dirac cone surface state are required. Here we employ a slab model having hetero-structural Bi2Se3-related quintuple layers and perform first-principles simulations. Our computational results show that the Dirac-point energy can be optimally tuned by selecting an appropriate pair of materials so that the work function at the surface quintuple layer is slightly different from that at the inner quintuple layers. The ide…
Understanding new superconductors requires high-quality epitaxial thin films to explore intrinsic electromagnetic properties, control grain boundaries and strain effects, and evaluate device applications. So far superconducting properties of ferropnictide thin films appear compromised by imperfect epitaxial growth and poor connectivity of the superconducting phase. Here we report novel template engineering using single-crystal intermediate layers of (001) SrTiO3 and BaTiO3 grown on various perovskite substrates that enables genuine epitaxial films of Co-doped BaFe2As2 with high transition temp…
Layered chalcogenide materials have a wealth of nanoelectronics applications like resistive switching and energy-harvesting such as photocatalyst owing to rich electronic, orbital, and lattice excitations. In this work, we explore monochalcogenide germanium selenide GeSe with respect to substitutional doping with 13 metallic cations by using first-principles calculations. Typical dopants including s-shell (alkali elements Li and Na), p-shell (Al, Pb and Bi), 3d (Fe, Cu, Co and Ni), 4d (Pd and Ag) and 5d (Au and Pt) elements are systematically examined. Amongst all the cationic dopants, Al with…
Motivated by the recent successful formation of the MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], the structural, electronic and magnetic properties of MoSi2N4 nanoribbons (NRs) is investigated for the first time . The band structure calculations showed spin-polarization in zigzag edges and a non-magnetic semiconducting character in armchair edges. For armchair-edges, we identify an indirect to direct band gap shift compared to the MoSi2N4 monolayer, and its energy gap increases with increasing NR width. Anisotropic electrical and magnetic behavior is observed via band structure calcu…
To achieve thermoelectric energy conversion, a large transverse thermoelectric effect in topological materials is crucial. However, the general relationship between topological electronic structures and transverse thermoelectric effect remains unclear, restricting the rational design of novel transverse thermoelectric materials. Herein, we demonstrate a topological transition-induced giant transverse thermoelectric effect in polycrystalline Mn-doped Mg3+δBi2 material, which has a competitively large transverse thermopower (617 uV/K), power factor (20393 uWm-1K-2), magnetoresistance (16600%), a…
Electrons in isolated graphene layers are a two-dimensional gas of massless Dirac Fermions. In realistic devices, however, the electronic properties are modified by elastic deformations, interlayer coupling and substrate interaction. Here we unravel the electronic structure of doped graphene, revisiting the stage one graphite intercalation compound KC$_8$ using angle--resolved photoemission spectroscopy and ab--initio calculations. The full experimental dispersion is in excellent agreement to calculations of doped graphene once electron correlations are included on the $GW$ level. This highlig…
The quantum anomalous Hall effect (QAHE), characterized by dissipationless quantized edge transport, relies crucially on a non-trivial topology of the electronic bulk bandstructure and a robust ferromagnetic order that breaks time-reversal symmetry. Magnetically-doped topological insulators (TIs) satisfy both these criteria, and are the most promising quantum materials for realizing the QAHE. Because the spin of the surface electrons aligns along the direction of magnetic-impurity exchange field, only magnetic TIs with an out-of-plane magnetization are thought to open a gap at the Dirac point …
Energy transfer from electrons to phonons is an important consideration in any Weyl or Dirac semimetal based application. In this work, we analytically calculate the cooling power of acoustic phonons, i.e. the energy relaxation rate of electrons which are interacting with acoustic phonons, for Weyl and Dirac semimetals in a variety of different situations. For cold Weyl or Dirac semimetals with the Fermi energy at the nodal points, we find the electronic temperature, $T_e$, decays in time as a power law. In the heavily doped regime, $T_e$ decays linearly in time far away from equilibrium. In a…
Unidirectional transports have been observed in two-dimensional systems, however, so far they have not been experimentally observed in three-dimensional bulk materials. In this theoretical work we show that the recently discovered Weyl materials provide a platform for unidirectional transports inside bulk materials. With high experimental feasibility, a complex Dirac mass can be generated and manipulated in the photonic Weyl crystals, creating unidirectionally propagating modes observable in transmission experiments. Possible realization in (electronic) Weyl semimetals is also studied. We show…
In the present work, we investigated the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe$_2$ using density functional theory (DFT). Our results demonstrate the tunability of Dirac nodes' energy and momentum with strain and that it is possible to bring them closer to the Fermi level, while other metallic bands are supressed. We also derive a minimal 4-band effective model for the Dirac cones which accounts for the aforementioned strain effects by means of lattice regularization, providing an inexpensive way for further theoretical investigat…
