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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Supercondutivity at 9K in Mo 5 PB 2 with evidence for multiple gaps

Superconductivity is observed with critical temperatures near 9 K in the tetragonal compound Mo 5 PB 2 . This material adopts the Cr 5 B 3 structure type common to superconducting Nb 5 Si 3–x Bx, Mo 5 SiB 2 , and W 5 SiB 2 , which have critical temperatures of 5.8–7.8 K. We have synthesized polycrystalline samples of the compound, made measurements of electrical resistivity, magnetic susceptibility, and heat capacity, and performed first-principles electronic structure calculations. The highest T c value (9.2 K) occurs in slightly phosphorus rich samples, with composition near Mo 5 P 1.1 B 1.9 , and the upper critical field H c2 at T = 0 is estimated to be ≈17 kOe. Together, the measurements and band-structure calculations indicate intermediate coupling (λ=1.0), phonon mediated superconductivity. Here, the temperature dependence of the heat capacity and upper critical field H c2 below T c suggest multiple superconducting gaps may be present.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effective group index of refraction in non-thermal plasma photonic crystals

Plasma photonic crystals (PPCs) are periodic arrays that consist of alternate layers of micro-plasma and dielectric. These structures are used to control the propagation of electromagnetic waves. This paper presents a survey of research on the effect of non-thermal plasma with bi-Maxwellian distribution function on one dimensional PPC. A plasma with temperature anisotropy is not in thermodynamic equilibrium and can be described by the bi-Maxwellian distribution function. By using Kronig-Penny's model, the dispersion relation of electromagnetic modes in one dimensional non-thermal PPC (NPPC) is derived. The band structure, group velocity v{sub g}, and effective group index of refraction n{sub eff}(g) of such NPPC structure with TeO{sub 2} as the material of dielectric layers have been studied. The concept of negative group velocity and negative n{sub eff}(g), which indicates an anomalous behaviour of the PPCs, are also observed in the NPPC structures. Our numerical results provide confirmatory evidence that unlike PPCs there are finite group velocity and non-zero effective group indexes of refraction in photonic band gaps (PBGs) that lie in certain ranges of normalized frequency. In other words, inside the PBGs of NPPCs, n{sub eff}(g) becomes non-zero and photons travel with a finite group velocity. In this special case, this velocity varies alternately between 20c and negative values of the order 10{sup 3}c (c is the speed of light in vacuum)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Halide double perovskites are a chemically diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and ab initio many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here, in this study, we apply the WOT-SRSH functional to five halide double perovskites and compare the results with those obtained from other known functionals and previous GW calculations. We also use the approach as a starting point for GW calculations and we compute the band structures and optical absorption spectrum for Cs 2 AgBiBr 6 , using both time-dependent DFT and the GW-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases

The debate concerning whether the insulating phases of vanadium dioxide (VO 2 ) can be described by band theory or whether it requires a theory of strong electron correlations remains unresolved even after decades of research. Energy-band calculations using hybrid exchange functionals or including self-energy corrections account for the insulating or metallic nature of different phases but have not yet successfully accounted for the observed magnetic orderings. Strongly correlated theories have had limited quantitative success. Here we illustrate that by using hard pseudopotentials and an optimized hybrid exchange functional, the energy gaps and magnetic orderings of both monoclinic VO 2 phases and the metallic nature of the high-temperature rutile phase are consistent with available experimental data, obviating an explicit role for strong correlations. We also identify a potential candidate for the newly found metallic monoclinic phase.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electronic and magnetic properties of Zn{sub 1−x}Fe{sub x}Se alloys

The spin polarized density functional theory along with self consistent plane wave pseudopotential method is used to investigate electronic and magnetic properties of ternary Zn{sub 1−x}Fe{sub x}Se alloys with x = 0.125, 0.25, 0.5 and 0.75. The exchange-correlation potential treated within generalized gradient approximation is used. The calculated spin-polarized band structures, partial and total density of states reveal that Zn{sub 0.875}Fe{sub 0.125}Se and Zn{sub 0.75}Fe{sub 0.25}Se exhibit half metallic ferromagnetic characteristics and Zn{sub 0.50}Fe{sub 0.50}Se is nearly half metallic in nature. The half metallic band gaps for x = 0.125 and 0.25 are 0.69 and 0.39 eV respectively, while the corresponding band gaps are 0.86 and 0.81 eV. The p-d hybridization reduces the magnetic moment of Fe atoms from its free space charge value of 4 μ{sub B} and induces the small magnetic moments on Zn and Se sites. The results are compared with available experimental data. - Highlights: • Zn{sub 1−x}Fe{sub x}Se is ferromagnetic. • Zn{sub 1−x}Fe{sub x}Se is half metallic for x = 0.125 and 0.25. • Half metallic band gaps for x = 0.125 and 0.25 are 0.69 and 0.39 eV respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum Imaging of Magnetic Phase Transitions and Spin Fluctuations in Intrinsic Magnetic Topological Nanoflakes

Topological materials featuring exotic band structures, unconventional current flow patterns, and emergent organizing principles offer attractive platforms for the development of next-generation transformative quantum electronic technologies. The family of MnBi 2 T e4 (Bi 2 Te 3 )n materials is naturally relevant in this context due to their nontrivial band topology, tunable magnetism, and recently discovered extraordinary quantum transport behaviors. Despite numerous pioneering studies, to date, the local magnetic properties of MnBi 2 Te 4 (Bi 2 Te 3 )n remain an open question, hindering a comprehensive understanding of their fundamental material properties. Exploiting nitrogen-vacancy (NV) centers in diamond, we report nanoscale quantum imaging of magnetic phase transitions and spin fluctuations in exfoliated MnBi 2 Te 4 (Bi 2 Te 3 )n flakes, revealing the underlying spin transport physics and magnetic domains at the nanoscale. Furthermore, our results highlight the unique advantage of NV centers in exploring the magnetic properties of emergent quantum materials, opening new opportunities for investigating the interplay between topology and magnetism.

Antiferromagnetic materials↗
DOE OSTI2024

Unraveling the Nature of Lasing Emission from Hybrid Silicon Nitride and Colloidal Nanocrystal Photonic Crystals with Low Refractive Index Contrast

Silicon nitride is used for its low optical loss and high thermal stability, making it a suitable platform for visible-light applications in integrated photonic devices. However, its application has been limited due to inefficient light emission, a problem addressed by integrating various types of light emitters onto the platform. In particular, the integration of solution-processable colloidal nanocrystals (NCs) as optical gain materials onto the silicon nitride platform is a promising route but requires a more solid theoretical footing. By leveraging 2D surface-emitting photonic crystal structures combined with NCs, we effectively confine and manipulate light to achieve lasing from green to red. Building on this, we model the light–matter interactions of the low index contrast NC/nitride platform, validated by extensive experimental validations through Fourier imaging techniques, revealing the full photonic band structure and showing clear mode congestion. Finally, these comprehensive studies confirm the potential of hybrid NC-based structures for fully integrated on-chip laser applications and indicate routes for further improvement.

BIC Lasing↗
DOE OSTI2021

Tunable exciton-polaritons emerging from WS 2 monolayer excitons in a photonic lattice at room temperature

Engineering non-linear hybrid light-matter states in tailored lattices is a central research strategy for the simulation of complex Hamiltonians. Excitons in atomically thin crystals are an ideal active medium for such purposes, since they couple strongly with light and bear the potential to harness giant non-linearities and interactions while presenting a simple sample-processing and room temperature operability. We demonstrate lattice polaritons, based on an open, high-quality optical cavity, with an imprinted photonic lattice strongly coupled to excitons in a WS 2 monolayer. We experimentally observe the emergence of the canonical band-structure of particles in a one-dimensional lattice at room temperature, and demonstrate frequency reconfigurability over a spectral window exceeding 85 meV, as well as the systematic variation of the nearest-neighbour coupling, reflected by a tunability in the bandwidth of the p-band polaritons by 7 meV. The technology presented in this work is a critical demonstration towards reconfigurable photonic emulators operated with non-linear photonic fluids, offering a simple experimental implementation and working at ambient conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electron-phonon coupling enhanced by the FeSe/SrTiO{sub 3} interface

The electronic structure, phonon dispersions, and electron-phonon (EP) coupling in Fe{sub 2}Se{sub 2}/SrTiO{sub 3} (FeSe/STO) thinnest films are studied based on the first-principles calculations. It is found that the FeSe/STO interface with lattice strain leads to a change of band structures and a significant enhancement of the EP coupling, the latter being close related to interface-induced ferroelectric phonons coupled to electrons on the FeSe monolayer. In the FeSe/STO system, T{sub c} of phonon-induced superconductivity is estimated to be much greater than that in the bulk FeSe, but still well below the experimental value of an FeSe monolayer on the STO substrate, indicating that the electron-phonon mechanism alone cannot explain its high T{sub c}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Study of mercury thiogallate in defect stannite structure: A first-principle approach

Quantum mechanical based first principle calculations have been employed to obtain the unit cell lattice parameters of mercury thiogallate (HgGa{sub 2}S{sub 4}) in defect stannite structure for the first time. For this, we treated HgGa{sub 2}S{sub 4} in two different types of site symmetries in the same space group. In both the cases obtained unit cell parameters are same, which shows the accuracy of present approach. The electronic band structures show the semiconducting behavior in both the cases. The density of states plot are also studied and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Superconductivity in a unique type of copper oxide

The mechanism of superconductivity in cuprates remains one of the big challenges of condensed matter physics. High-T c cuprates crystallize into a layered perovskite structure featuring copper oxygen octahedral coordination. Due to the Jahn Teller effect in combination with the strong static Coulomb interaction, the octahedra in high-Tc cuprates are elongated along the c axis, leading to a 3dx 2 -y 2 orbital at the top of the band structure wherein the doped holes reside. This scenario gives rise to 2D characteristics in high-T c cuprates that favor d-wave pairing symmetry. Here, we report superconductivity in a cuprate Ba 2 CuO 4-y , wherein the local octahedron is in a very exceptional compressed version. The Ba 2 CuO 4-y compound was synthesized at high pressure at high temperatures and shows bulk superconductivity with critical temperature (T c ) above 70 K at ambient conditions. This superconducting transition temperature is more than 30 K higher than the T c for the isostructural counterparts based on classical La 2 CuO 4 . X-ray absorption measurements indicate the heavily doped nature of the Ba 2 CuO 4-y superconductor. In compressed octahedron, the 3d3z 2 -r 2 orbital will be lifted above the 3dx 2 -y 2 orbital, leading to significant 3D nature in addition to the conventional 3dx 2 -y 2 orbital. This work sheds important light on advancing our comprehensive understanding of the superconducting mechanism of high T c in cuprate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Prevalence of pretransition disordering in the rutile-to- CaCl 2 phase transition of GeO 2

WE report the ability to tailor a material's electronic properties using density driven disordering has emerged as a powerful route to materials design. The observation of anomalous structural and electronic behavior in the rutile to CaCl 2 phase transition in SnO 2 led to the prediction that such behavior is inherent to all oxides experiencing such a phase transition sequence [Smith et al., J. Phys. Chem. Lett. 10, 5351 (2019)]. Here, the ultrawide band gap semiconductor GeO 2 is confirmed to exhibit anomalous behavior during the rutile to CaCl 2 phase transition. A phase pure rutile GeO 2 sample synthesized under high-pressure, high-temperature conditions is probed using synchrotron diffraction and x-ray and optical spectroscopy under high pressure conditions. Density functional theory calculations show that the enthalpic barrier to displacing an oxygen along the B 1g librational mode decreases with pressure leading up to the rutile to CaCl 2 phase transition. The band structure of the distorted state shows that such oxygen displacements form small polarons.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Tetragonal and collapsed-tetragonal phases of CaFe 2 As 2 : A view from angle-resolved photoemission and dynamical mean-field theory

We present a study of the tetragonal to collapsed-tetragonal transition of CaFe 2 As 2 using angle-resolved photoemission spectroscopy and dynamical mean field theory-based electronic structure calculations.We observe that the collapsed-tetragonal phase exhibits reduced correlations and a higher coherence temperature due to the stronger Fe-As hybridization. Furthermore, a comparison of measured photoemission spectra and theoretical spectral functions shows that momentum-dependent corrections to the density functional band structure are essential for the description of low-energy quasiparticle dispersions. We introduce those using the recently proposed combined screened exchange + dynamical mean field theory scheme.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Detecting Fractional Chern Insulators in Optical Lattices Through Quantized Displacement

The realization of interacting topological states of matter such as fractional Chern insulators (FCIs) in cold atom systems has recently come within experimental reach due to the engineering of optical lattices with synthetic gauge fields providing the required topological band structures. However, detecting their occurrence might prove difficult since transport measurements akin to those in solid state systems are challenging to perform in cold atom setups and alternatives have to be found. Here, we show that for a ν = 1/2 FCI state realized in the lowest band of a Harper-Hofstadter model of interacting bosons confined by a harmonic trapping potential, the fractionally quantized Hall conductivity σ xy can be accurately determined by the displacement of the atomic cloud under the action of a constant force which provides a suitable experimentally measurable signal for detecting the topological nature of the state. Using matrix-product state algorithms, we show that, in both cylinder and square geometries, the movement of the particle cloud in time under the application of a constant force field on top of the confining potential is proportional to σ xy for an extended range of field strengths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Strain-induced majority carrier inversion in ferromagnetic epitaxial LaCo O 3 - δ thin films

Tensile-strained LaCoO 3-δ thin films are ferromagnetic, in sharp contrast to the zero-spin bulk, although no clear consensus has emerged as to the origin of this phenomenon. While magnetism has been heavily studied, relatively little attention has been paid to electronic transport, due to the insulating nature of the strain-stabilized ferromagnetic state. Here, structure, magnetism, and transport are studied in epitaxial LaCoO 3-δ films (10–22-nm thick) on various substrates (from 1.4% compressive to 2.5% tensile strain), using synchrotron x-ray diffraction, scanning probe and transmission electron microscopy, magnetometry, polarized neutron reflectometry, resistivity, and Hall effect. High quality, smooth films are obtained, exhibiting superstructures associated with both oxygen vacancy ordering and periodic in-plane ferroelastic domains. Consistent with prior work, ferromagnetism with an approximately 80–85 K Curie temperature is observed under tension; polarized neutron reflectometry confirms a relatively uniform magnetization depth profile, albeit with interfacial dead layer formation. Electrical transport is found to have similar semiconducting nature to bulk, but with reduced resistivity and activation energy. Hall effect measurements, however, reveal a striking inversion of the majority carrier type, from p-type in the bulk and under compression to n-type under tension. While thus far overlooked, ferromagnetism in epitaxial LaCoO 3-δ films is thus directly correlated with n-type behavior, providing important insight into the ferromagnetic state in this system. Here, aided by density functional theory calculations, these results are interpreted in terms of tensile-strain-induced orbital occupation and band structure changes, including a rapid decrease in effective mass at the e g -derived conduction band minimum, and corresponding increase at the valence band maximum.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electronic, structural and magnetic properties of Mn (1+x) Pt (1-x) Sb

Electronic and magnetic properties of half-metallic Heusler alloys can be modified by tuning their chemical compositions. We have carried out a combined theoretical and experimental investigation of Mn (1+x) Pt (1-x) Sb (0 ≤ x ≤ 0.5) alloys. Our first-principles calculations indicate that the stoichiometric MnPtSb exhibits nearly half-metallic band structure, but a robust half-metallicity can be achieved in Mn-rich compositions Mn (1+x) Pt (1-x) Sb (0 ≤ x ≤ 0.5) with x = 0.25 and higher in their cubic structures. In addition, while MnPtSb exhibits ferromagnetic alignment, Mn (1+x) Pt (1-x) Sb are ferrimagnetic for all non-zero values of x. We have also synthesized cubic MnPtSb and Mn 1.25 Pt 0.75 Sb alloys using arc melting and annealing. The magnetic properties of these alloys are consistent with our theoretical predictions. Furthermore, these results indicate that the Mn-rich Mn (1+x) Pt (1-x) Sb alloys have potential for spin-transport-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unconventional Anomalous Hall Effect Driven by Self‐Intercalation in Covalent 2D Magnet Cr 2 Te 3

Covalent 2D magnets such as Cr 2 Te 3 , which feature self-intercalated magnetic cations located between monolayers of transition-metal dichalcogenide material, offer a unique platform for controlling magnetic order and spin texture, enabling new potential applications for spintronic devices. Here, it is demonstrated that the unconventional anomalous Hall effect (AHE) in Cr 2 Te 3 , characterized by additional humps and dips near the coercive field in AHE hysteresis, originates from an intrinsic mechanism dictated by the self-intercalation. This mechanism is distinctly different from previously proposed mechanisms such as topological Hall effect, or two-channel AHE arising from spatial inhomogeneities. Crucially, multiple Weyl-like nodes emerge in the electronic band structure due to strong spin-orbit coupling, whose positions relative to the Fermi level is sensitively modulated by the canting angles of the self-intercalated Cr cations. These nodes contribute strongly to the Berry curvature and AHE conductivity. This component competes with the contribution from bands that are less affected by the self-intercalation, resulting in a sign change in AHE with temperature and the emergence of additional humps and dips. The findings provide compelling evidence for the intrinsic origin of the unconventional AHE in Cr 2 Te 3 and further establish self-intercalation as a control knob for engineering AHE in complex magnets.

2D magnets↗
DOE OSTI2018

Ground State Structure of BaFeO{sub 3}: Density Functional Theory Calculations

Using density functional theory calculations, the ground state structure of BaFeO{sub 3} (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to calculate the formation enthalpy. The formation enthalpies reveal that cubic is the most stable structure of BFO. Small energy difference between the cubic and tetragonal suggests a possible tetragonal BFO. Ferromagnetic (FM) and anitiferromagnetic (AFM) coupling between the Fe atoms show that all the striochmetric BFO are FM. The energy difference between FM and AFM shows room temperature ferromagnetism in cubic BFO in agreement with the experimental work. The LSDA-calculated electronic structures are metallic in all studied crystallographic phases of BFO. Calculations including the Hubbard potential U, i.e. LSDA + U, show that all phases of BFO are half-metallic consistent with the integer magnetic moments. The presence of half-metallicity is discussed in terms of electronic band structures of BFO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗