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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Electronic Properties and Lattice Dynamics Studies of the Nickel-Based Superconductor ThNiAsN

We perform theoretical studies of the newly discovered nickel-based pnictide ThNiAsN. The obtained large density of states may explain the normal-state Sommerfeld coefficient observed by former experiments. The obtained band structure and Fermi surfaces are rather two-dimensional with a small hole-like Fermi surface around X point and three electron-like ones around M point, which share great similarities with LaNiAsO. Meanwhile, the lattice dynamics of ThNiAsN are also studied within density functional perturbation theory (DFPT). The electron-phonon coupling constant is 0.67, suggesting that ThNiAsN is a phonon-mediated superconductor. In the end, as a prototype of nickel-based superconductor, we obtain an effective tight-binding model by means of the maximally localized Wannier function (MLWF). Based on this model, the nesting properties have been studied using Lindhard function for nominal doping and hole doping. We find the hole doping will introduce better nesting properties, making this system a potential candidate to develop magnetic and unconventional superconducting instabilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The Effect of Oxygen Adsorption for Vacancy-Induced d{sup 0} Magnetism in HfO{sub 2} (110) Surface

Based on the density functional theory, we investigated the electronic structures and magnetic properties of the oxygen adsorption on the defective cubic HfO{sub 2} (110) surface. The adsorption capacities of the perfect and defective surfaces follow in the sequence as: oxygen-deficient model >perfect surface >hafnium-deficient model. When the oxygen molecules adsorb on the nonmagnetic perfect HfO{sub 2} surface, the system has a local magnetic moment and the antiferromagnetic coupling is more stable. For the defective cubic HfO{sub 2} (110) surface, it is found that the oxygen vacancy is more easy to form than the hafnium vacancy by comparing the vacancy formation energy. And the hafnium vacancy could induce a large magnetic moment while the oxygen vacancy alone could not. After adsorption of the oxygen molecule, the nonmagnetic oxygen-deficient HfO{sub 2} model is transformed into the magnetic surface. On the contrary, the introduction of adsorbed oxygen molecule causes the magnetic moment of hafnium-deficient HfO{sub 2} surface to reduce. Additionally, if the oxygen molecules adsorb on the defective HfO{sub 2} (110) surface, the ferromagnetic coupling is energetically favorable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ferromagnetism in (X, Y)-Codoped 4H-GaN Polytype X = Na and Mg, Y = Na and Mg: Ab Initio Study

In this work, the magnetic behavior of 4H-GaN polytype codoped with (X = Na and Mg, Y = Na and Mg) is studied by means of first-principle calculations based on spin-density functional theory within the generalized-gradient approximation. It is found that the most stable configuration reveals the smallest cohesion energy and the X–Y bond length is minimal. (X, Y )-codoped 4H-GaN reveals magnetism behavior, and the total magnetic moment comes mainly from the N host atoms. Interestingly, (Na, Na)-codoped 4H-GaN is found to be half-metallic ferromagnetic with a magnetic moment of 4 μ{sub B}. Results show also that (Mg, Na)- and (Na, Mg)-codoped 4H-GaN are found to be nearly half-metallic ferromagnetic with a magnetic moment of 2.96 and 2.97 μ{sub B}, respectively. Whereas (Mg, Mg)-codoped 4H-GaN have a metallic ferromagnetic behavior with a magnetic moment of 1.87 μ{sub B}. The partial density of states denotes that magnetism is achieved through a p-p-like coupling between the impurity X-2p states of X atom, Y-2p states of Y atom, and N-2p states of N host atoms. These theoretical results make Na–Na-codoped 4H-GaN very promising materials for spintronic technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electrical, Structural, and Thermal Properties of Ferrite/Superconductor (Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4}){sub x}/YBa{sub 2}Cu{sub 3}O{sub 7-δ}) Nanocomposite Materials

The superconductor YBa{sub 2}Cu{sub 3}O{sub 7-δ} (Y123) is prepared by the solid-state route, while the nanosized Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} (Ni-Zn ferrite) is synthesized via citric acid sol-gel technique. The composite material of the type (Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4}){sub x}/YBa{sub 2}Cu{sub 3}O{sub 7-δ}, where x = 0.00, 0.03, 0.10, and 0.50 wt%, is prepared by a modified solid-state method to study the effect of doping Ni-Zn nanosized ferrite on the superconducting, structure, and thermal properties of Y123. The prepared samples show Meissner effect which confirmed the presence of superconducting phase at liquid nitrogen temperature (77 K). The prepared samples have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersion of X-ray (EDX), infra-red (IR) spectroscopy, thermogravimetric analysis (TGA), vibrating sample magnetometer (VSM), DC resistance by four-probe, and critical current density measurements. It was found that by increasing Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} nanoparticles in the Y123 compound, the unit cell volume of the orthorhombic phase decreases, but the transition temperature T{sub c} and critical current density J{sub c} decrease for low doping (x = 0.03 wt%) then increase (x = 0.10 and 0.50 wt%) for Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} doped in Y123. The transport properties of the (Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4}){sub x}/YBa{sub 2}Cu{sub 3}O{sub 7}-{sub δ} composite as electrical resistance R, T{sub c}, and J{sub c} are interpreted according to Bean’s critical state model and charge-vortex interaction combined with vortex pinning in Y123 high-T{sub c} mixed-state type-II superconductor. Highlights: The critical current density J{sub c} decreased for low doping of nanosized Ni-Zn ferrite into Y123 with ratio of 0.03 wt% and increased by increasing doping ratio to 0.50 wt%. The physical properties are improved by the coexistence of the superconductor Y123 and nanosized Ni-Zn ferrites in nanocomposite material.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Electronic and Vibrational Properties of LiBO{sub 2} Crystals

On the basis of the density functional theory using the CRYSTAL code, electronic and vibrational properties of lithium metaborate in the monoclinic and tetragonal phases are studied. The band spectra, elastic moduli, long-wave vibrational frequencies at the point Г, dynamic charges, and acoustic velocities are calculated for both phases. The influence of structural features and short-range order in trigonal BO{sub 3}- and tetragonal BO{sub 4}- groups on the significant difference in physical properties in the low-temperature and high-temperature phases of LiBO{sub 2} crystal is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Intramolecular Halogen Atom Coordinated H Transfer via Ion-Neutral Complex in the Gas Phase Dissociation of Protonated Dichlorvos Derivatives

Intramolecular halogen atom coordinated H transfer reaction in the gas phase dissociation of protonated dichlorvos derivatives has been explored by electrospray ionization tandem mass spectrometry. Upon collisional activation, protonated dichlorvos underwent dissociation reaction via cleavage of the P–O bond to give reactive ion-neutral complex (INC) intermediate, [dimethoxylphosphinoylium + dichloroacetaldehyde]. Besides direct dissociation of the complex, intramolecular chlorine atom coordinated H transfer reaction within the complex takes place, leading to the formation of protonated dimethyl chlorophosphate. To investigate the fragmentation mechanism, deuterium-labeled experiments and several other halogen-substituted (Br and F) analogs of dichlorvos were prepared and evaluated, which display a similar intramolecular halogen transfer. Density functional theory (DFT)-based calculations were performed and the computational results also support the mechanism. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Self-consistent field theory simulations of polymers on arbitrary domains

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refine the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electronic structure and electron-phonon coupling in TiH$_2$

Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiH$_2$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$t_{2g}$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $\lambda$ and critical temperature of several K. Contribution of the hydrogen sublattice to $\lambda$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$s$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Theoretical insights on the electro-thermal transport properties of monolayer MoS{sub 2} with line defects

Two dimensional (2D) materials demonstrate several novel electrical, mechanical, and thermal properties which are quite distinctive to those of their bulk form. Among many others, one important potential application of the 2D material is its use in the field of energy harvesting. Owing to that, here we present a detailed study on electrical as well as thermal transport of monolayer MoS{sub 2}, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we also consider various line defects which have been experimentally observed in mechanically exfoliated MoS{sub 2} samples. For calculating various parameters related to the electrical transmission, we employ the non-equilibrium Green's function-density functional theory combination. However, to obtain the phonon transmission, we take help of the parametrized Stillinger-Weber potential which can accurately delineate the inter-atomic interactions for the monolayer MoS{sub 2}. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS{sub 2} flake. Moreover, we also report a comparative analysis showing the temperature dependency of the thermoelectric figure of merit values, as obtained for the perfect as well as the other defective 2D samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pressure induced magnetic phase transition in RhFe{sub 3}N and IrFe{sub 3}N: An ab-initio study

The structural, electronic, elastic and magnetic properties of RhFe{sub 3}N and IrFe{sub 3}N are investigated using ab-initio calculations based on density functional theory as implemented in VASP code within the gradient generalized approximation. The non-spin polarized and spin polarized calculations are performed for these nitrides at normal and high pressures. It is found that these ternary nitrides are stable in ferromagnetic state at normal pressure. The lattice constant and bulk modulus values are calculated. The electronic structure reveals that these nitrides are metallic at normal pressure. The calculated elastic constants indicate that they are mechanically stable at ambient pressure. Ferromagnetic to nonmagnetic phase transition is observed in RhFe{sub 3}N and IrFe{sub 3}N at high pressure. Ferromagnetism is quenched in these nitrides at high pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electronic properties of hexagonal gallium phosphide: A DFT investigation

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound

The electronic structure and magnetic properties of FeVTiAl quaternary Heusler alloy have been investigated within the density functional theory framework. The material was found completely spin-polarized half-metallic Ferromagnet in the ground state with F-43m structure. The structural stability was further confirmed by calculating different elastic constants in the cubic phase. Present study predicts an energy band gap of 0.72 eV calculated in localized minority spin channel at an equilibrium lattice parameter of 6.0Å. The calculated total spin magnetic moment of 2 µ{sub B}/f.u. is in agreement with the Slater-Pauling rule for full Heusler alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device

Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optimal thickness of silicon membranes to achieve maximum thermoelectric efficiency: A first principles study

Silicon nanostructures with reduced dimensionality, such as nanowires, membranes, and thin films, are promising thermoelectric materials, as they exhibit considerably reduced thermal conductivity. Here, we utilize density functional theory and Boltzmann transport equation to compute the electronic properties of ultra-thin crystalline silicon membranes with thickness between 1 and 12 nm. We predict that an optimal thickness of ∼7 nm maximizes the thermoelectric figure of merit of membranes with native oxide surface layers. Further thinning of the membranes, although attainable in experiments, reduces the electrical conductivity and worsens the thermoelectric efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Frequency driven inversion of tunnel magnetoimpedance and observation of positive tunnel magnetocapacitance in magnetic tunnel junctions

The relevance for modern computation of non-volatile high-frequency memories makes ac-transport measurements of magnetic tunnel junctions (MTJs) crucial for exploring this regime. Here, we demonstrate a frequency-mediated effect in which the tunnel magnetoimpedance reverses its sign in a classical Co/Al{sub 2}O{sub 3}/NiFe MTJ, whereas we only observe a gradual decrease in the tunnel magnetophase. Such effects are explained by the capacitive coupling of a parallel resistor and capacitor in the equivalent circuit model of the MTJ. Furthermore, we report a positive tunnel magnetocapacitance effect, suggesting the presence of a spin-capacitance at the two ferromagnet/tunnel-barrier interfaces. Our results are important for understanding spin transport phenomena at the high frequency regime in which the spin-polarized charge accumulation due to spin-dependent penetration depth at the two interfaces plays a crucial role.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Prediction of impact sensitivity, heat of formation and heat of explosion using atomic connectivity

In these proceedings we revisit a large collection of explosives and explosive descriptors with the goal of predicting impact sensitivity using only local atomic environments that can be deciphered from molecular SMILES strings as descriptors without utilizing empirically measured values or computationally expensive electronic structure calculations. From the original database of nearly 500 descriptors, removing empirically measured and electronic structure values decreased the number of descriptors to 135, which we reduced to 18 the most important descriptors using Random Forests. The condensed model predicted impact sensitivity with essentially the same accuracy as the existing, more complex model (R 2 = 0.788 and RSME = 0.312), while remaining applicable to all types of explosives (Peroxides, azides, C-Nitros, Nitroamines, Nitrate Esters, etc.). In addition to impact sensitivity, we proposed similar models to accurately predict values heat of formation (ΔH f ) and heat of explosion (Q), with R 2 = 0.966 and 0.916, respectively. In conclusion, the work in these proceedings allows for prediction of explosive performance and sensitivity with only chemical structure information and an estimate of density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds

We report a first-principles density-functional study of electron-phonon interactions in and thermoelectric transport properties of the full Heusler compounds Sr 2 BiAu and Sr 2 SbAu. Our results show that ultrahigh intrinsic bulk thermoelectric performance across a wide range of temperatures is physically possible and point to the presence of multiply degenerate and highly dispersive carrier pockets as the key factor for achieving this. Sr 2 BiAu, which features ten energy-aligned low-effective-mass pockets (six along Γ-X and four at L), is predicted to deliver n-type zT=0.4-4.9 at T=100-700 K. Comparison with the previously investigated compound Ba 2 BiAu shows that the additional L pockets in Sr 2 BiAu significantly increase its low-temperature power factor to a maximum value of 12 mW m -1 K -2 near T=300 K. However, at high temperatures the power factor of Sr 2 BiAu drops below that of Ba 2 BiAu because the L states are heavier and subject to strong scattering by phonon deformation, as opposed to the lighter Γ-X states, which are limited by polar-optical scattering. Sr2SbAu is predicted to deliver a lower n-type zT=3.4 at T=750 K due to appreciable misalignment between the L and Γ-X carrier pockets, generally heavier scattering, and a slightly higher lattice thermal conductivity. Soft acoustic modes, which are responsible for the low lattice thermal conductivity, also increase the vibrational entropy and high-temperature stability of these Heusler compounds, suggesting that their experimental synthesis may be feasible. The dominant intrinsic defects are found to be Au vacancies, which drive the Fermi level towards the conduction band and work in favor of n-doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗