UNT Scholarly Works - 48 Matching Results
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- Ab Initio Studies of Polarization and Piezoelectricity in Vinylidene Fluoride and BN-Based Polymers
- Article on ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.
- Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling
- Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.
- Activation of water on the TiO2 (110) surface: The case of Ti adatoms
- Article on the activation of water on the TiO2 (110) surface.
- Ad-dimers on Strained Carbon Nanotubes: A New Route for Quantum Dot Formation?
- Article on ad-dimers on strained carbon nano-tubes.
- Advanced modeling of materials with PAOFLOW 2.0: New features and software design
- This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.
- AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
- Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.
- Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)
- Article on band engineering and magnetic doping of epitaxial graphene on SiC (0001).
- Band Structure and Quantum Conductance of Nanostructures from Maximally Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
- Article on band structure and quantum conductance of nanostructures from maximally localized Wannier functions.
- Brittle and Ductile Behavior in Carbon Nanotubes
- Article discussing research on the response of carbon nanotubes to a tensile load.
- Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC
- Article discussing research on charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC.
- Collision-Induced Interaction Cross Sections of 1-7 Mev B₂ Ions Incident on an N₂ Gas Target
- This article describes the measurement of collision-induced interaction cross sections for 1-7 MeV diatomic boron molecular ions incident on a nitrogen gas target by using a differentially pumped gas cell.
- Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers
- This article discusses complex materials for molecular spintronics applications.
- Composition of Epoxy Resin, Aliphatic Amine Curing Agent and Halogenated Amine
- Patent relating to the composition of epoxy resin, aliphatic amine curing agent and halogenated amine.
- Controlling Topological States in Topological/Normal Insulator Heterostructures
- This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.
- Coordination corrected ab initio formation enthalpies
- Article proposes the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs.
- Cysne et al. Reply
- This article is a response to a comment on the authors' original article "Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides." The authors' response concludes that they do not believe the main points of the original Letter are affected by the Comment.
- Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature
- This article shows a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling. The model demonstrates how a non-zero bulk midgap spin Hall conductivity (SHC) emerges within the HOTI phase. This work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.
- Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides
- This article shows that a bilayer of 2H-MoS₂ is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. The results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials.
- Dissociation of Water on Defective Carbon Substrates
- Article on the dissociation of water on defective carbon substrates.
- Dynamic Conductance of Carbon Nanotubes
- Article on dynamic conductance of carbon nanotubes.
- Edmonds et al. Reply
- This article is a response to an article by M. Adell et al. [Phy. Rev. Lett. 94, 139701 (2005)] about semiconductor-based spintronics research.
- An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
- This article presents the Automatic Anharmonic Phonon Library.
- Electric Field Induced Phase Transitions in Polymers: A Novel Mechanism for High Speed Energy Storage
- This article discusses electric field induced phase transitions in polymers.
- Electron transport properties of bilayer graphene
- This article discusses electron transport properties of bilayer graphene.
- Electronic and Transport Properties of Artificial Gold Chains
- Article on electronic and transport properties of artificial gold chains.
- Electronic properties of the graphene/6H-SiC(0001̅ ) interface: A first-principles study
- This article discusses electronic properties of the graphene/6H-SiC(0001̅) interface.
- Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett. 94, 116802 (2005)]
- This article provides the correction of an equation that was misprinted in Physical Review Letters 94, 116802 (2005).
- First-Principles Theory of Correlated Transport through Nanojunctions
- Article on the first-principles theory of correlated transport through nanojunctions.
- Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance
- Article on hexagon versus trimer formation in In nanowires on Si(111).
- Investigation of Structural and Optical Properties of Ag Nanoclusters Formed in Si(100) After Multiple Implantations of Low Energies Ag Ions and Post-Thermal Annealing at a Temperature Below the Ag-Si Eutectic Point
- This paper investigates the synthesis of Ag NCs in Si(100) substrate by implanting multiple energies and fluences of Ag ions and subsequent thermal annealing.
- Lip-Lip Interactions and the Growth of Multiwalled Carbon Nanotubes
- Article on lip-lip interactions and the growth of multiwalled carbon nanotubes.
- Mechanism for etching of exfoliated graphene on substrates by low-energy electron irradiation from helium plasma electron sources
- Article investigating the mechanism for etching of exfoliated graphene multilayers on SiO₂ by low-energy (50 eV) electron irradiation using He plasma systems for electron sources.
- Mn Interstitial Diffusion in (Ga, Mn)As
- This article describes a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga, Mn)As which explains the remarkably lard changes observed on low-temperature annealing.
- Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces
- This article discusses multiple coexisting intercalation structures of sodium in peitaxial graphene-SiC interfaces.
- On the mechanism for plasma hydrogenation of graphene
- This article discusses the mechanism for plasma hydrogenation of graphene.
- Onset of Ferrielectricity and the Hidden Nature of Nanoscale Polarization in Ferroelectric Thin Films
- Article on the onset of ferrielectricity and the hidden nature of nanoscale polarization in ferroelectric thin films.
- Phase Equilibria in High Energy Density PVDF-Based Polymers
- Article on phase equilibria in high energy density PVDF-based polymers.
- Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions
- Article discussing phonon engineering in nanostructures and controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions.
- Phonon Softening and High-Pressure Low-Symmetry Phases of Cesium Iodide
- Article on phonon softening and high-pressure low-symmetry phases of cesium iodide.
- Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions
- Article describing an algorithm or computing the detailed surface charge distributions in equilibrium electrostatic situations and in steady-state DC circuits, and discuss the results of the computations of surface charge distributions for several systems.
- Process for Synthesizing Oil and Surfactant-free Hyaluronic Acid Nanoparticles and Microparticles
- Patent relating to a process for synthesizing oil and surfactant-free hyaluronic acid nanoparticles and microparticles.
- A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
- This article discusses the introduction of an Application Program Interface (API) following REST principles for the AFLOWLIB.org materials data repositories consortium.
- Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions
- Article presents a combination of first principles and quantum ballistic transport calculations to shed important insights from an atomistic viewpoint on the underlying mechanisms governing spin transport in graphene/ CrI₃ junctions.
- Simultaneous Direct Holographic Fabrication of Photonic Cavity and Graded Photonic Lattice With Dual Periodicity, Dual Basis, and Dual Symmetry
- This article demonstrates the digital, holographic fabrication of graded, super-basis photonic lattices with dual periodicity, dual basis, and dual symmetry.
- Single-Step Photochemical Formation of Near-Infrared-Absorbing Gold Nanomosaic within PNIPAm Microgels: Candidates for Photothermal Drug Delivery
- Article demonstrating the dynamic potential for tailoring the surface plasmon resonance (SPR), size, and shapes of gold nanoparticles (AuNPs) starting from an Au(I) precursor, chloro(dimethyl sulfide)gold (I) (Au(Me2S)Cl), in lieu of the conventional Au(III) precursor hydrogen tetrachloroaurate (III) hydrate (HAuCl4). This approach presents a one-step method that permits regulation of an Au(I) precursor to form either visible-absorbing gold nanospheres or near-infrared-window (NIRW)-absorbing anisotropic AuNPs.
- Structure and Electronic Properties of InSb Nanowires Grown in Flexible Polycarbonate Membranes
- The article explores the various factors that affect nucleation and nanowire growth. A dense array of vertically aligned indium antimonide (InSb) nanowires with high aspect ratio were grown in the pores of a track-etched polycarbonate membrane via a one-step electrochemical method.
- Two-Layer High-Throughput: Effective Mass Calculations Including Warping
- Article performing and analyzing two-layer high-throughput calculations.
- Unexpected Structures for Intercalation of Sodium in Epitaxial Graphene-SiC Interfaces
- In this paper, the authors show using scanning tunneling microscopy, spectroscopy, and ab initio calculations that several intercalation structures exist for Na in epitaxial graphene on SiC(0001). Intercalation takes place at room temperature and Na electron-dopes the graphene. It intercalates in-between single-layer graphene and the carbon-rich interfacial layer. It also penetrates beneath the interfacial layer and decouples it to form a second graphene layer. This decoupling is accelerated by annealing and is verified by direct Na deposition onto the interface layer. The authors' observations show that intercalation in graphene is fundamentally different than in graphite and is a versatile means of electronic control.