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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Optoelectronic properties of germanium iodide perovskites AGeI{sub 3} (A = K, Rb and Cs): first principles investigations

In this paper, we have investigated the structural, optoelectronic and elastic properties of AGeI{sub 3} (A = K, Rb and Cs) using the density functional theory with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke–Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material. The results show that the band structure of the perovskites AGeI{sub 3} (have a semiconductor behavior with direct band gap at R–R direction, the gap energy values calculated with mBJ-GGA, for each compound as following: 0.58, 0.63, and 0.71 eV, respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity, conductivity and absorption coefficient are investigated. As results, these compounds are competent candidates photovoltaic application like light harvester.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Advances in X-Band TW Accelerator Structures Operating in the 100 MV/M Regime

A CERN-SLAC-KEK collaboration on high gradient X-band accelerator structure development for CLIC has been ongoing for three years. The major outcome has been the demonstration of stable 100 MV/m gradient operation of a number of CLIC prototype structures. These structures were fabricated using the technology developed from 1994 to 2004 for the GLC/NLC linear collider initiative. One of the goals has been to refine the essential parameters and fabrication procedures needed to realize such a high gradient routinely. Another goal has been to develop structures with stronger dipole mode damping than those for GLC/NLC. The latter requires that the surface temperature rise during the pulse be higher, which may increase the breakdown rate. One structure with heavy damping has been RF processed and another is nearly finished. The breakdown rates of these structures were found to be higher by two orders of magnitude compared to those with equivalent acceleration mode parameters but without the damping features. This paper presents these results together with some of the earlier results from non-damped structures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Optical properties of an indium doped CdSe nanocrystal: A density functional approach

We have studied the electronic and optical properties of a CdSe nanocrystal doped with n-type impurity atom. First principle calculations of the CdSe nanocrystal based on the density functional theory (DFT), as implemented in the Vienna Ab Initio Simulation Package (VASP) was used in the calculations. We have introduced a single Indium impurity atom into CdSe nanocrystal with 1.3 nm diameter. Nanocrystal surface dangling bonds are passivated with hydrogen atom. The band-structure, density of states and absorption spectra of the doped and undopted nanocrystals were discussed. Inclusion of the n-type impurity atom introduces an additional electron in conduction band, and significantly alters the electronic and optical properties of undoped CdSe nanocrystal. Indium doped CdSe nannocrystal have potential applications in optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Theoretical investigation of the atomic and electronic structure of Li{sub x}BC{sub 3} intercalated compounds

Li{sub x}BC{sub 3} intercalated compounds with various configurations are studied for their possible application as electrode materials for lithium current sources. For this purpose, the band structure and the density of states were calculated for each structure, and energy stability and possible deformations due to a change in the unit cell volume during intercalation are investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Strong Correlation Effect in Ferrimagnetic Half-Metallic V{sub 2}CoAl and V{sub 2}CoGa Heusler Compounds

We present first-principles calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method to investigate the structural, elastic, electronic, and magnetic properties of the Heusler compounds V{sub 2}CoAl and V{sub 2}CoGa. We explore different magnetic configurations in both regular and inverse Heusler structures: the Cu{sub 2}MnAl-type and Hg{sub 2}CuTi-type structures respectively. Our compounds are found to be ferrimagnets in the inverse Heusler structure. To take into account the effects of the strong correlation among the localized d-states, we perform a calculation using the GGA+U method (the general gradient approximation with the Hubbard on-site Coulomb correction U). Then we show that both compounds exhibit a half-metallic character and have a magnetic moment of 2.00 μ{sub B} per formula unit. This latter statement is coherent with the generalized Slater-Pauling rule (SP). In terms of the band structure calculations, we explain the formation of the indirect energy band gaps in the spin-majority channels. We also use the mean-field approximation (MFA) to discuss the magnetic exchange couplings and predict the Curie temperature for both compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Novel superconducting structures of BH 2 under high pressure

The crystal structures of boron hydrides in a pressure range of 50–400 GPa were studied using the genetic algorithm (GA) method combined with first-principles density functional theory calculations. BH 4 and BH 5 are predicted to be thermodynamically unstable. Two new BH 2 structures with Cmcm and C 2/ c space group symmetries, respectively, were predicted, in which the B atoms tend to form two-dimensional sheets. The calculated band structures showed that in the pressure range of 50–150 GPa, the Cmcm -BH 2 phase has very small gaps, while the C 2/ c -BH 2 phase at 200–400 GPa is metallic. In conclusion, the superconductivity of the C 2/ c -BH 2 structure was also investigated, and electron–phonon coupling calculations revealed that the estimated T c values of C 2/ c -BH 2 are about 28.18–37.31 K at 250 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Thermoelectric properties of chalcopyrite type CuGaTe{sub 2} and chalcostibite CuSbS{sub 2}

Electronic and transport properties of CuGaTe{sub 2}, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within the constant relaxation time approximation. The electronic band structures are calculated by means of the full-potential linear augmented plane wave method, using the Tran-Blaha modified Becke-Johnson potential. The calculated band gap of 1.23 eV is in agreement with the experimental value of 1.2 eV. The carrier concentration- and temperature dependent thermoelectric properties of CuGaTe{sub 2} are derived, and a figure of merit of zT = 1.69 is obtained at 950 K for a hole concentration of 3.7·10{sup 19} cm{sup −3}, in agreement with a recent experimental finding of zT = 1.4, confirming that CuGaTe{sub 2} is a promising material for high temperature thermoelectric applications. The good thermoelectric performance of p-type CuGaTe{sub 2} is associated with anisotropic transport from a combination of heavy and light bands. Also for CuSbS{sub 2} (chalcostibite), a better performance is obtained for p-type than for n-type doping. The variation of the thermopower as a function of temperature and concentration suggests that CuSbS{sub 2} will be a good thermoelectric material at low temperatures, similarly to the isostructural CuBiS{sub 2} compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Half-metallic ferromagnetism in chalcopyrite type compounds ZnMX{sub 2} (M=Sc, V, Mn, Fe; X = P, As)

Electronic structure and magnetic properties of ZnMX{sub 2} (M=Sc, V, Mn and Fe; X= As and P) compounds in body centred tetragonal chalcopyrite structure have been investigated using first-principles calculations based on density functional theory (DFT) within the local spin density approximation (LSDA). The spin-polarized electronic band structure and density of states of all these compounds show that the spin-up electrons have metallic and the spin-down electrons have a semiconducting gap and the magnetic moment mainly originates from the strong spin polarization of 3d states of transition metal (M=Sc, V, Mn and Fe) atoms and p-like states of anion X (P and As) atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Crystal-momentum-resolved contributions to high-order harmonic generation in solids

We analytically and numerically investigate the emission of high-order harmonic radiation from model solids by intense few-cycle midinfrared laser pulses. In single-active-electron approximation, we expand the active electron's wave function in a basis of adiabatic Houston states and describe the solid's electronic band structure in terms of an adjustable Kronig-Penney model potential. For high-order harmonic generation (HHG) from MgO crystals, we examine spectra from two-band and converged multiband numerical calculations. We discuss the characteristics of intra- and interband contributions to the HHG spectrum for computations including initial crystal momenta either from the Γ point at the center of the first Brioullin zone (BZ) only or from the entire first BZ. For sufficiently high intensities of the driving laser field, we find relevant contributions to HHG from the entire first BZ. Here, based on numerically calculated spectra, we scrutinize the cutoff harmonic orders as a function of the laser peak intensity and find good qualitative agreement with our analytical saddle-point-approximation predictions and published theoretical data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1975

Semiconductor diode laser material and devices with emission in visible region of the spectrum

Two alloy systems, (AlGa)As and (InGa)P, were studied for their properties relevant to obtaining laser diode operation in the visible region of the spectrum. (AlGa)As was prepared by liquid-phase epitaxy (LPE) and (InGa)P was prepared both by vapor-phase epitaxy and by liquid-phase epitaxy. Various schemes for LPE growth were applied to (InGa)P, one of which was found to be capable of producing device material. All the InGaP device work was done using vapor-phase epitaxy. The most successful devices were fabricated in (AlGa)As using heterojunction structures. At room temperature, the large optical cavity design yielded devices lasing in the red (7000 A). Because of the relatively high threshold due to the basic band structure limitation in this alloy, practical laser diode operation is presently limited to about 7300 A. At liquid-nitrogen temperature, practical continuous-wave operation was obtained at a wavelength of 6500 to 6600 A, with power emission in excess of 50 mW. The lowest pulsed lasing wavelength is 6280 A. At 223 K, lasing was obtained at 6770 A, but with high threshold currents. The work dealing with CW operation at room temperature was successful with practical operation having been achieved to about 7800 A.

Ladany, I.↗
DOE OSTI2017

Design principles for shift current photovoltaics

While the basic principles of conventional solar cells are well understood, little attention has gone towards maximizing the efficiency of photovoltaic devices based on shift currents. Furthermore, by analysing effective models, here we outline simple design principles for the optimization of shift currents for frequencies near the band gap. This method allows us to express the band edge shift current in terms of a few model parameters and to show it depends explicitly on wavefunctions in addition to standard band structure. We use our approach to identify two classes of shift current photovoltaics, ferroelectric polymer films and single-layer orthorhombic monochalcogenides such as GeS, which display the largest band edge responsivities reported so far. Moreover, exploring the parameter space of the tight-binding models that describe them we find photoresponsivities that can exceed 100 mA W -1 . Our results illustrate the great potential of shift current photovoltaics to compete with conventional solar cells.

14 SOLAR ENERGY↗
NASA NTRS1983

Mirror instability and origin of morningside auroral structure

Auroral optical imagery shows marked differences between auroral features of the evening and morning sectors: the separation between diffuse and discrete auroras in the evening sector is not distinct in the morning sector, which is dominated by auroral patches and multiple banded structures aligned along some direction. Plasma distribution function signatures also show marked differences: downward electron beams and inverted-V signatures prefer the evening sector, while the electron spectra on the morning sector are similar to the diffuse aurora. A theory of morningside auroras consistent with these features was constructed. The theory is based on modulation of the growth rates of electron cyclotron waves by the mirror instability, which is in turn driven by inward-convected ions that have become anisotropic. This modulation produces alternating bands of enhanced and reduced electron precipitation which approximate the observed multiple auroral bands and patches of the morning sector.

Chiu, Y. T.↗
NASA NTRS1983

Mirror instability and the origin of morningside auroral structure

Auroral optical imagery shows marked differences between auroral features of the evening and morning sectors: The separation between diffuse and discrete auroras in the evening sector is not distinct in the morning sector, which is dominated by auroral patches and multiple banded structures aligned along some direction. Plasma distribution function signatures also show marked differences: downward electron beams and inverted-V signatures prefer the evening sector, while the electron spectra on the morning sector are similar to the diffuse aurora. We have constructed a theory of morningside auroras consistent with these features. The theory is based on modulation of the growth rates of electron cyclotron waves by the mirror instability, which is in turn driven by inward-convected ions that have become anisotropic. This modulation produces alternating bands of enhanced and reduced electron precipitation which approximate the observed multiple auroral bands and patches of the morning sector.

Chiu, Y. T.↗
DOE OSTI2022

Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides

Since the successful synthesis of bulk single crystals MoN 2 and ReN 2 , which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN 2 . We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN 2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. Additionally, when rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (±1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.

2-dimensional systems↗
DOE OSTI2019

Stability, Electronic and Magnetic Properties of Rare Earth (Eu, Tm) Implanted InGaN

The electronic structure and magnetic behavior of InGaN:RE (RE = Eu, Tm) have been studied by using scalar relativistic full-potential linear augmented-plane-wave plus local orbital (FPLAPW + lo) calculations with LSDA+U approximation. Band structure and density of states are analyzed. It appears that the In-site is the preferred site for doping InGaN alloy with rares earth (Eu, Tm) from the formation energy. Our study reveals that these materials are semiconductors with a direct band gap of 1.2345 eV and 1.3657 eV for InGaN:Eu and InGaN:Tm respectively. The total energy of the FM phase is lower than the AFM total energy; this confirms the fact that the ground state at zero temperature is ferromagnetic. A small-induced magnetic moment on other nonmagnetic atoms (Ga, In, and N) and the total magnetic moment of these compounds is mainly due to RE-4f states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Optical properties of group-3 metal hexaboride nanoparticles by first-principles calculations

LaB{sub 6} nanoparticles are widely used as solar control materials for strong near-infrared absorption and high visible transparency. In order to elucidate the origin of this unique optical property, first-principles calculations have been made for the energy-band structure and dielectric functions of R{sup III}B{sub 6} (R{sup III} = Sc, Y, La, Ac). On account of the precise assessment of the energy eigenvalues of vacant states in conduction band by employing the screened exchange method, as well as to the incorporation of the Drude term, dielectric functions and various physical properties of LaB{sub 6} have been reproduced in excellent agreement with experimental values. Systematic examinations of dielectric functions and electronic structures of the trivalent metal hexaborides have clarified the origin of the visible transparency and the near-infrared plasmon absorption of R{sup III}B{sub 6} nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

First-principles studies of the structural, electronic, and optical properties of a novel thorium compound Rb{sub 2}Th{sub 7}Se{sub 15}

The structural, electronic, and optical properties of a recently synthesized thorium compound Rb{sub 2}Th{sub 7}Se{sub 15} have been calculated in the density functional theory framework for the first time. The calculated direct band gap was 1.471 eV (generalized gradient approximation) and 1.171 eV (local density approximation), with both results being close to the experimental result of 1.83 eV. High covalency/iconicity of the Th–Se/Rb–Se bonds was demonstrated by calculating effective Mulliken charges of all ions. The polarized calculations of the complex dielectric function are presented; dependence of the calculated index of refraction was fitted to the Sellmeyer equation in the wavelength range from 500 to 2500 nm. - Graphical abstract: Calculated band structure of Rb{sub 2}Th{sub 7}Se{sub 15}. - Highlights: • The first theoretical analysis of the Rb{sub 2}Th{sub 7}Se{sub 15} properties is reported. • Structural, electronic and optical properties of Rb{sub 2}Th{sub 7}Se{sub 15} were calculated. • An indirect character of Rb{sub 2}Th{sub 7}Se{sub 15} band gap was confirmed. • Dependence of the refractive index on the wavelength was calculated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Quantum states and linear response in dc and electromagnetic fields for the charge current and spin polarization of electrons at the Bi/Si interface with the giant spin-orbit coupling

An expansion of the nearly free-electron model constructed by Frantzeskakis, Pons, and Grioni [1] describing quantum states at the Bi/Si(111) interface with the giant spin-orbit coupling is developed and applied for the band structure and spin polarization calculation, as well as for the linear response analysis of the charge current and induced spin caused by a dc field and by electromagnetic radiation. It is found that the large spin-orbit coupling in this system may allow resolving the spin-dependent properties even at room temperature and at a realistic collision rate. The geometry of the atomic lattice combined with spin-orbit coupling leads to an anisotropic response for both the current and spin components related to the orientation of the external field. The in-plane dc electric field produces only the in-plane components of spin in the sample, while both the in-plane and out-of-plane spin components can be excited by normally propagating electromagnetic wave with different polarizations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗