In this paper the synthesis and study of the structural, morphological, electrical, magnetic and electronic properties of the LaBiFe2O6 novel material are reported. The material was produced using the standard ceramic method. The Rietveld analysis of experimental data of x-ray diffraction showed that it synthesizes in an orthorhombic perovskite structure (Pnma, #62 space group). Two types of grain, micro and submicrometric, with the LaBiFe2O6 stoichiometry were identified by scanning electron microscopy and X-ray dispersive spectroscopy. Results of electrical polarization and dielectric constant ferroelectric suggest the occurrence of response of the material at room temperature. A T=300 K the material is ferromagnetic and exhibits an anomaly at T=258 K, which is attributed to anisotropy effects, suggesting the occurrence of biferroic behaviour. Results of diffuse reflectance suggest a semiconductor behaviour with energy gap Eg=2,17 eV, which is in agreement with calculations of band structure and density of states for one spin orientation, while for the other spin configuration calculations suggest a conductor feature.
We have studied the dielectric properties of the ferromagnetic spinel CdCr$_2$S$_4$ from first principles. Zone-center phonons and Born effective charges were calculated by frozen-phonon and Berry phase techniques within LSDA+U. We find that all infrared-active phonons are quite stable within the cubic space group. The calculated static dielectric constant agrees well with previous measurements. These results suggest that the recently observed anomalous dielectric behavior in CdCr$_2$S$_4$ is not due to the softening of a polar mode. We suggest further experiments to clarify this point.
Using first-principles density functional calculations, we study the electronic and magnetic properties of ferromagnetic insulating double-perovskite compound La2NiMnO6, which has been reported to exhibit interesting magnetic field sensitive dielectric anomaly as a function of temperature. Our study reveals existence of very soft infra-red active phonons that couple strongly with spins at the Ni and Mn sites through modification of the super-exchange interaction. We suggest that these modes are the origin for observed dielectric anomaly in La2NiMnO6.
Regimes of optical transparency and instabilities of collinear dielectric ferromagnetic materials in the presence of the dynamic magnetoelectric effect
Layered ferromagnetic-piezoelectric composites show mechanical strain mediated electromagnetic coupling. Here we discuss dielectric and piezoelectric properties of ferrite-lead zirconate titanate (PZT) and lanthanum manganite-PZT samples. Results of our investigations on dielectric and pyroelectric properties of multilayer ferromagnetic-piezoelectric are presented here. Lead zircinate-titanate PbZrxTi1-xO3 (PZT) was used for the piezoelectric phase in all the structures. The following materials were used for the ferromagnetic component: nickel-zinc ferrites Ni0.9Zn 0.1Fe2O4 (NFO1) and Ni0.8Zn0…
The state of art in the theoretical and experimental studies of transition metal doped oxides (dilute magnetic dielectrics) is reviewed. The available data show that the generic non-equilibrium state of oxide films doped with magnetic impurities may either favor ferromagnetism with high Curie temperature or result in highly inhomogeneous state without long-range magnetic order. In both case concomitant defects (vacancies, interstitial ions play crucial part.
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and bulk ices. Although, the structural properties of two-dimensional (2D-) ices have been extensively studied, much less is known about their electronic and optical properties. First, by using density functional theory (DFT) and density functional perturbation theory (DFPT), we calculate the key electronic, optical and dielectric properties of 2D-ices. Perform…
We extend the model of ferromagnetic superexchange in dilute magnetic semiconductors to the ferromagnetically ordered highly insulating compounds (dilute magnetic dielectrics). The intrinsic ferromagnetism without free carriers is observed in oxygen-deficient films of anatase TiO_2 doped with transition metal impurities in cation sublattice. We suppose that ferromagnetic order arises due to superexchange between complexes [oxygen vacancies + magnetic impurities], which are stabilized by charge transfer from vacancies to impurities. The Hund rule controls the superexchange via empty vacancy rel…
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha phase (rhombohedral crystal structure with space group R3C). Properties of the present composition of Ga doped alpha-Fe2O3 system are remarkably advanced in comparison with recently most studied FeGaO3 composition. At room temperature the samples are typical soft ferromagnet, as well as direct band gap semiconductor. Dielectric study showed low dielectric loss…
We discuss a non-perturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO$_3$, and CaTiO$_3$. The predicted $\einf$'s agree well with those given by Density Functional Perturbation Theory (the reference theoretical treatment), and they are generally within less than 10 % of experiment.
We study the effect that the ferromagnetic order has on the electrical properties of Diluted Magnetic Semiconductors. We analyze the temperature dependence of the dielectric constant and of the resistivity of Ga$_{1-x}$Mn$_x$As. In our treatment the electronic structure of the semiconductor is described by a six band Kohn-Luttinger Hamiltonian, the thermal fluctuations of the Mn magnetic moments are treated in the mean field approximation, the carrier-carrier interaction within the random phase approximation, and the transport properties using the relaxation time approximation. We find that th…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as "bond polarizability," on Wannier centers. We show that the locality of the response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. In systems with …
Graphene field-effect transistors are integrated with solution-processed multilayer hybrid organic-inorganic self-assembled nanodielectrics (SANDs). The resulting devices exhibit low-operating voltage (2 V), negligible hysteresis, current saturation with intrinsic gain > 1.0 in vacuum (pressure < 2 x 10-5 Torr), and overall improved performance compared to control devices on conventional SiO2 gate dielectrics. Statistical analysis of the field-effect mobility and residual carrier concentration demonstrate high spatial uniformity of the dielectric interfacial properties and graphene transistor …
High performance lead-free multiferroic composites are desired to replace the lead-based ceramics in multifunctional devices applications. Laminated compounds were prepared from ferroelectric and ferromagnetic materials. In this work, we present laminated ceramics compound by considering the ferromagnetic La0.5Ca0.5MnO3 (LCMO) and the ferroelectric BaTi0.8Sn0.2O3 (BTSO) in two different proportions. Compounds (1-x) LCMO-(x) BTSO with x=1 and 0 (pure materials) were synthesized by the sol gel method and x=0.7 and 0.5 (laminated) compounds were elaborated by welding appropriate mass ratios of ea…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the ligands are chemisorbed on stanene and some of the groups can open a band gap in the originally metallic statene. Furthermore many-body GW calculations demonstrate that the dielectric properties of bare and ligand adsorbed stanene have a large anisotropy. Our findings of a finite gap opens a path for rational theoretical design of functionalized two-dimensional s…
Spectral ellipsometry studies of the optical functions, first observation of photoluminescence and low frequency dielectric permittivity investigations were performed in ferroelectric - multiferroic TbMnO3 single crystals. The main attention was paid to electronic band structure, nature of the main optical transitions and unusual behavior of the dielectric permittivity in the region of the sharp narrow temperature maximum, associated with ferroelectric phase transition. It was found that magnitude of the permittivity maximum decreases strongly with frequency, whereas position of maximum is fre…
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate phonon modes, Born effective charge tensors, and especially the lattice dielectric response in these phases. We now extend this previous work by carrying out similar calculations on the two high-pressure orthorhombic phases, and by providing density-of-states and band-gap information on all polymorphs. Our results show that the electronic structures and dielectr…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting amorphous models are analyzed, with special attention to coordination statistics. The vibrational and dielectric properties of one of these models are then investigated from first principles using linear-response methods. The electronic dielectric constant and Born effective charges are found to be very similar to those of the crystalline phases. Encouragingly, th…
Cr2Ge2Te6 is an intrinsic ferromagnetic semiconductor with van der Waals type layered structure, thus represents a promising material for novel electronic and spintronic devices. Here we combine scanning tunneling microscopy and first-principles calculations to investigate the electronic structure of Cr2Ge2Te6. Tunneling spectroscopy reveals a surprising large energy level shift and change of energy gap size across the ferromagnetic to paramagnetic phase transition, as well as a peculiar double-peak electronic state on the Cr-site defect. These features can be quantitatively explained by densi…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals built with the fraction of Hartree-Fock exact exchange obtained from the computed electronic dielectric constant of the material. We provide comparison with more standard density-functional theory and GW methods. We finally analyze the chemical reduction of TiO2 into Ti2O3, involving a change in oxide stoichiometry. We show that the dielectric-dependent hybr…
A detailed investigation of the electronic - and magneto - transport properties of Nd0.8Sr0.2MnO3 with the variation of grain size (down to 42 nm) is presented here. Interestingly, we observe that the ferromagnetic insulating state is suppressed and a metallic state is stabilized as the grain size of the sample is reduced. As a result, metal insulator transition is observed in this low doped manganite which is insulating in nature in its bulk form. Destabilization of polaronic order in the ferromagnetic insulating state due to enhanced surface disorder on grain size reduction has been attribut…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within t…
The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to nanoshells of realistic size with up to a million electrons. We demonstrate how a frequency dependent background polarizability of the jellium shell can be included in the TDLDA formalism. The energies of the plasmon resonances are calculated for nanoshells of different sizes and with different dielectric cores, dielectric embedding media, and dielectric shell backg…
The pressure- and anion-dependent electronic structure of EuX (X=Te, Se, S, O) monochalcogenides is probed with element- and orbital-specific X-ray absorption spectroscopy in a diamond anvil cell. An isotropic lattice contraction enhances the ferromagnetic ordering temperature by inducing mixing of Eu 4{\it f} and 5{\it d} electronic orbitals. Anion substitution (Te $\to$ O) enhances competing exchange pathways through spin-polarized anion {\it p} states, counteracting the effect of the concomitant lattice contraction. The results have strong implications for efforts aimed at enhancing FM exch…
We report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of the Born charge tensors as charge ellipsoids have provided microscopic insights on the factors governing piezoelectric enhancements with polarization rotation. Several 15 and 30-atom ferroelectric and antiferroelectric supercells of PMN involving 1:2 and 1:1 chemical ordering have been studied. A cascading set of ferroelectric phonon instabilities lead to several low symmetry monoclinic structures. We find a ground sta…
PbZr0.52Ti0.48O3/La0.67Sr0.33MnO3(PZT/LSMO) bilayer with surface roughness ~ 1.8 nm thin films have been grown by pulsed laser deposition on LaAlO3(LAO) substrates. High remnant polarization (30-54 micro C/cm2), dielectric constant(400-1700), and well saturated magnetization were observed depending upon the deposition temperature of the ferromagnetic layer and applied frequencies. Giant frequency-dependent change in dielectric constant and loss were observed above the ferromagnetic-paramagnetic temperature. The frequency dependent dielectric anomalies are attributed to the change in metallic a…
Ultrafast two-color pump-probe measurements, involving coherent acoustic phonon (CAP) waves, have provided information simultaneously on the mechanical properties and on the electronic structure of ferromagnetic GaMnAs. The elastic constant C11 of Ga1-xMnxAs (0.03<x<0.07) are observed to be systematically smaller than those of GaAs. Both C11 and Vs of GaMnAs are found to increase with temperature (78 K<T<295 K), again in contrast to the opposite behavior in GaAs. In addition, the fundamental bandgap (at E0 critical point) of Ga1-xMnxAs is found to shift slightly to higher energies with Mn conc…
We report on the structural, electronic and magnetic properties of a monolayer of GdAg2, forming a moiré pattern on Ag(111). Combining scanning tunneling microscopy and ab-initio spin-polarized calculations, we show that the electronic band structure can be shifted linearly via thermal dependent strain of the intra-layer atomic distance in a range between 1-7%, leading to lateral hetero-structuring. Furthermore, the coupling of the incommensurable GdAg2 alloy layer to the Ag(111) substrate leads to spatially varying atomic relaxation causing subsurface layer buckling, texturing of the electron…
For the first time, the dielectric response of a BaTiO3 thin film under an AC electric field is investigated using time-resolved X-ray absorption spectroscopy at the Ti K-edge to clarify correlated contributions of each constituent atom on the electronic states. Intensities of the pre-edge eg peak and shoulder structure just below the main edge increase with an increase in the amplitude of the applied electric field, whereas that of the main peak decreases in an opposite manner. Based on the multiple scattering theory, the increase and decrease of the eg and main peaks are simulated for differ…
The dielectric constant, which defines the polarization of the media, is a key quantity in condensed matter. It determines several electronic and optoelectronic properties important for a plethora of modern technologies from computer memory to field effect transistors and communication circuits. Moreover, the importance of the dielectric constant in describing electromagnetic interactions through screening plays a critical role in understanding fundamental molecular interactions. Here we show that despite its fundamental transcendence, the dielectric constant does not define unequivocally the …
We report on a theoretical study of the electronic, optical and magneto-optical properties of digital ferromagnetic hetero-structures based on $Mn$ $δ$--doped $GaAs$. We consider different structures corresponding to $Mn$ contents within the range 12-50\% and we study how the system changes as a function of the doping concentration. Our first--principles approach includes the spin-orbit interaction in a fully relativistic pseudopotential scheme and the local fields effect in the description of the optical absorption. We show that $Mn$ $δ$-doped $GaAs$ shares many properties with the uniformly …
We report calculations of the effective electronic response of aligned multishell carbon nanotubes. A local graphite-like dielectric tensor is assigned to every point of the multishell tubules, and the effective transverse dielectric function of the composite is computed by solving Maxwell's equations. Calculations of both real and imaginary parts of the effective dielectric function are presented, for various values of the filling fraction and the ratio of the internal and external radii of hollow tubules. Our full calculations indicate that the experimentally measured macroscopic dielectric …
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to monolayer thickness. For thicknesses larger than 1-monolayer (1-ML), there are 2D anionic electron layers confined in the regions between the [X$_2$N]$^+$ layers. These electron layers are strongly trapped and have weak coupling between each other. As a result, for the thickness dependence of many properties such as the surface energy, work function, and dielec…
We formulate a general theory of the dielectric response of a lattice with a structural transition and a polarization instability due to a soft-optic mode coupled to low energy electronic excitations by the electromagnetic fields. the electronic excitations considered are in two-limits; those of a low density of free-electrons or those of a low density of strongly localized electrons in the Coulomb-glass phase. The ferroelectric transition in the absence of the electronic-excitations and the low energy dielectric properties are shown to be strongly modified.
We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by minimizing a total-energy functional which depends explicitly on the macroscopic polarization of the solid. The polarization charge density and the electronic dielectric constant are computed via finite differences. The results coincide with those of the linear response approach in the limit of vanishing electric field and infinite localization region.
Polymer-based nanocomposite dielectrics are expected to become essential in future generations of high voltage electrical insulation. However, the physics behind their performance is not yet understood. Here we investigate electronic properties of the interfacial area in magnesium oxide-polyethylene nanocomposite. We use density functional theory to calculate densities of states for MgO (100) and hydroxylated MgO (111) interfaces with polyethylene. We evaluate the role of silicon-based nanoparticle surface modification at the electronic level and propose a new theory for charge trapping in nan…
Heterostructures of van der Waals bonded layered materials offer unique means to tailor dielectric screening with atomic-layer precision, opening a fertile field of fundamental research. The optical analyses used so far have relied on interband spectroscopy. Here we demonstrate how a capping layer of hexagonal boron nitride (hBN) renormalizes the internal structure of excitons in a WSe$_2$ monolayer using intraband transitions. Ultrabroadband terahertz probes sensitively map out the full complex-valued mid-infrared conductivity of the heterostructure after optical injection of $1s$ A excitons.…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015], which provides a rigorous theoretical framework to treat local electronic excitations in extended systems beyond the commonly employed dipole approximation. We have applied this method to study the electronic part of the molecular polarizability of water in ice Ih and liquid water. Our results reveal that the crystal field of the hydrogen-bond network has strong…
The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges to their applications in electronic or optoelectronic devices. A 2D material couples with its environment through two mechanisms: local chemical coupling and nonlocal dielectric screening effects. The local chemical coupling is often difficult to predict or control experimentally. Nonlocal dielectric screening, on the other hand, can be tuned by choosing the substrates or layer thickness in a controllable manner. Therefore, a compelling 2D electr…
Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage currents. However, these materials show several intrinsic problems, and also a bad interaction with adjacent materials. Therefore, the race for finding a suitable dielectric material for current and future electronic devices is still open. In this context two dimensional [2D] materials have become a serious option, not only thanks to their advanced properties,…
Using first-principles calculations, we have systematically investigated the structural, electronic, and magnetic properties of facial (fac-) and meridional (mer-) tris(8-hydroxyquinoline)iron(III) (Feq3) molecules and their interaction with ferromagnetic substrate. Our calculation results show that for the isolated Feq3, mer-Feq3 is more stable than the fac-Feq3; and both Feq3 isomers have a high spin-state of 5 μB as the ground state when an on-site Hubbard-U term is included to treat the highly localized Fe 3d electrons; while the standard DFT calculations produce a low spin-state of 1 μB. …
Manipulating physical properties using the spin degree of freedom constitutes a major part of modern condensed matter physics and is very important for spintronics devices. Using the newly discovered two dimensional van der Waals ferromagnetic CrI3 as a prototypic material, we theoretically demonstrated a giant magneto band-structure (GMB) effect whereby a change of magnetization direction significantly modifies the electronic band structure. Our density functional theory calculations and model analysis reveal that rotating the magnetic moment of CrI3 from out-of-plane to in-plane causes a dir…
We report on phonon properties and electronic transitions in CaCu3Ti4O12, a material which reveals a colossal dielectric constant at room temperature without any ferroelectric transition. The results of far- and mid-infrared measurements are compared to those obtained by broadband dielectric and millimeter-wave spectroscopy on the same single crystal. The unusual temperature dependence of phonon eigenfrequencies, dampings and ionic plasma frequencies of low lying phonon modes are analyzed and discussed in detail. Electronic excitations below 4 eV are identified as transitions between full and …
The interplay between disorder and spin polarization in a GaMnAs thin layer results into spin-polarized impurity hole bands. A figure of merit is defined to label the hole state as being extended or localized. The calculation leads to a phase diagram determining the metallic or non-metallic character of the sample. It is shown that samples with the highest figures of merit have a ratio between the extended hole density and the Mn concentration near 0.2, in agreement with the ratio of 0.1-0.25 known to occur among samples produced with the highest Curie temperatures. Both the non-metal-to-metal…
We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization. As an application, we present the first ab initio calculation of the dielectric constants in the wurtzite III-V nitrides AlN, GaN, and InN.
The coupling between localized spins and phonons can lead to shifts in the dielectric constant of insulating materials at magnetic ordering transitions. Studies on isostructural SeCuO3 (ferromagnetic) and TeCuO3 (antiferromagnetic) illustrate how the q-dependent spin-spin correlation function couples to phonon frequencies leading to a shift in the dielectric constant. A model is discussed for this spin-phonon coupling. The magnetodielectric coupling in multiferroic materials can be very large at a ferroelectric transition temperature. This coupling is investigated in the recently identified mu…
A magneto electric (ME) effect was reported [1] for the insulator material of helimagnetic hexaferrite of Sr1.5Ba0.5Zn2Fe12O22. In this study we are interested in investigating this materials ferromagnetic resonance to define its internal anisotropy fields. By using a vibrating sample magnetometer (VSM) and ferromagnetic resonance (FMR) analysis we realized that this helical hexaferrite has about -0.5 kOe exchange anisotropy field of HE. Also, by using an alternative free energy model we derived this materials Polder tensor and its ferromagnetic resonance condition. Meanwhile, we were able to …
Semiconducting Electronic Structure of the Ferromagnetic Spinel $\mathbf{Hg}\mathbf{Cr}_2\mathbf{Se}_4$ Revealed by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy
Dielectric screening plays an important role in reducing the strength of carrier scattering and trapping by point defects for many semiconductors such as the halide perovskite solar materials. However, it was rarely considered as a screen to find new electronic semiconductors. We performed a material search study using the dielectric properties as a screen to identify potential electronic materials in the class of metal-pnictide ternary sulfosalts, containing Bi or Sb. These salts are basically ionic due to the electronegativity difference between the S and both the metal and pnictogen element…
First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the materials studied here are predicted to have conventional Heusler alloy structure in their ground state and they are found to be electronically stable on the basis of their respective formation energy. The replacement of Mn by Fe leads to a ferromagnetic ground state whereas in case of Mn replacement by Cr an {\it intra-sublattice} anti-ferromagnetic configuration h…
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI) behavior with a sizeable gap by calculating the Z$_2$ topological invariant. Furthermore the adsorption of all groups induce a quasi-planar structure to the initially pristine bismuthene structure. Finally we show that the dielectric properties show a large anisotropy with two main in plane absorption peaks.
We have investigated electronic structures and magnetic properties of potential ZnO based diluted magnetic semiconductors: (Fe, Co) and (Fe, Cu) codoped ZnO. The origins of ferromagnetism are shown to be different between two. (Fe, Co) codoped ZnO does not have a tendency of Fe-O-Co ferromagnetic cluster formation, and so the double exchange mechanism will not be effective. In contrast, (Fe, Cu) codoped ZnO has a tendency of the Fe-O-Cu ferromagnetic cluster formation with the charge transfer between Fe and Cu, which would lead to the ferromagnetism through the double-exchange mechanism. The f…
The electronic and optical properties of monolayer transition-metal dichalcogenides (TMDs) and van der Waals heterostructures are strongly subject to their dielectric environment. In each layer the field lines of the Coulomb interaction are screened by the adjacent material, which reduces the single-particle band gap as well as exciton and trion binding energies. By combining an electrostatic model for a dielectric hetero-multi-layered environment with semiconductor many-particle methods, we demonstrate that the electronic and optical properties are sensitive to the interlayer distances on the…
Recently, materials exhibiting colossal dielectric constant ($CDC$) have attracted significant attention because of their high dielectric constant and potential applications in electronic devices, such as high dielectric capacitors, capacitor sensors, random access memories and so on.
First-principles simulations have been performed for [001]-ordered Mn/Ge and Mn/GaAs "digital alloys", focusing on the effects of i) a larger band-gap and ii) a different semiconducting host on the electronic structure of the magnetic semiconductors of interest. Our results for the exchange constants in Mn/Ge, evaluated using a frozen-magnon scheme, show that a larger band-gap tends to give a stronger nearest-neighbor ferromagnetic coupling and an overall enhanced in-plane ferromagnetic coupling even for longer-ranged coupling constants. As for the chemical effects on the exchange constants, w…
Gate controllable electronic trap detection method has been demonstrated by regulating the gate potential of MIS devices. This method is based on shift of capacitance voltage (CV) curve as well as flatband voltage (VFB) measure in less than 10 micro-seconds due to injection or ejection of electrons through the metal gate. Using this method, an electronic trap energy distribution was measured in the HfO2 dielectric film and it confirms a maximum number of traps (Delta_NT) of 1.7x1012 cm-2 corresponding to an energy level (Delta_EIL) of 0.45 eV above silicon conduction band (Si-ECB). In comparis…
In this work, a systematic ab initio study of the influence of doping on electronic structure and local magnetic moments of ferromagnetic MnAs has been carried out. The majority of the considered substitution elements, potentially suitable for modification of MnAs as working material of magnetic refrigerators is shown to result in reduction of the ferromagnetic moment. But there are variants of anionic substitution (for example, substitution of As for S and Se) when the magnetic moment grows.
