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Two-Layer High-Throughput: Effective Mass Calculations Including Warping (open access)

Two-Layer High-Throughput: Effective Mass Calculations Including Warping

Article performing and analyzing two-layer high-throughput calculations.
Date: February 26, 2022
Creator: Supka, Andrew; Mecholsky, Nicholas A.; Buongiorno Nardelli, Marco; Curtarolo, Stefano & Fornari, Marco
Object Type: Article
System: The UNT Digital Library
Cysne et al. Reply (open access)

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.
Date: October 1, 2021
Creator: Cysne, Tarik P.; Costa, Marcio; Canonico, Luis M.; Buongiorno Nardelli, Marco; Muniz, R. B. & Rappoport, Tatiana G.
Object Type: Article
System: The UNT Digital Library
Advanced modeling of materials with PAOFLOW 2.0: New features and software design (open access)

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.
Date: September 2, 2021
Creator: Cesaroli, Frank T.; Supka, Andrew; Jayaraj, Anooja; Costa, Marcio; Siloi, Ilaria; Sławińska, Jagoda et al.
Object Type: Article
System: The UNT Digital Library
Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature (open access)

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.
Date: April 12, 2021
Creator: Costa, Marcio; Mera Acosta, Carlos; Padilha, Antonio C.M.; Cerasoli, Frank T.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type: Article
System: The UNT Digital Library
Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides (open access)

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.
Date: February 5, 2021
Creator: Cysne, Tarik P.; Costa, Marcio; Canonico, Luis M.; Buongiorno Nardelli, Marco; Muniz, R. B. & Rappoport, Tatiana G.
Object Type: Article
System: The UNT Digital Library
Single-Step Photochemical Formation of Near-Infrared-Absorbing Gold Nanomosaic within PNIPAm Microgels: Candidates for Photothermal Drug Delivery (open access)

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.
Date: May 18, 2020
Creator: Marpu, Sreekar; Kamras, Brian; Nasiri, Nooshin Mirza; Elbjeirami, Oussama; Simmons, Denise Perry; Hu, Zhibing et al.
Object Type: Article
System: The UNT Digital Library
Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions (open access)

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.
Date: May 29, 2020
Creator: Buongiorno Nardelli, Marco; Heath, Jonathan J.; Costa, Marcio & Kuroda, Marcelo A.
Object Type: Article
System: The UNT Digital Library
Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling (open access)

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.
Date: September 26, 2019
Creator: Poudel, Yuba; Sławińska, Jagoda; Gopal, Priya; Seetharaman, Sairaman; Hennighausen, Zachariah; Kar, Swastik et al.
Object Type: Article
System: The UNT Digital Library
Structure and Electronic Properties of InSb Nanowires Grown in Flexible Polycarbonate Membranes (open access)

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.
Date: September 5, 2019
Creator: Singh, Abhay; Roccapriore, Kevin M.; Algarni, Zaina; Salloom, Riyadh; Golden, Teresa Diane, 1963- & Philipose, Usha
Object Type: Article
System: The UNT Digital Library
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids (open access)

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.
Date: July 8, 2019
Creator: Nath, Pinku; Usanmaz, Demet; Hicks, David; Oses, Corey; Fornari, Marco; Buongiorno Nardelli, Marco et al.
Object Type: Article
System: The UNT Digital Library
Coordination corrected ab initio formation enthalpies (open access)

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.
Date: May 15, 2019
Creator: Friedrich, Rico; Usanmaz, Demet; Oses, Corey; Supka, Andrew; Fornari, Marco; Buongiorno Nardelli, Marco et al.
Object Type: Article
System: The UNT Digital Library
Polarization in electrostatics and circuits: Computing and visualizing surface charge distributions (open access)

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.
Date: December 14, 2018
Creator: Chabay, Ruth & Sherwood, Bruce
Object Type: Article
System: The UNT Digital Library
Mechanism for etching of exfoliated graphene on substrates by low-energy electron irradiation from helium plasma electron sources (open access)

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.
Date: February 26, 2019
Creator: Femi-Oyetoro, John D.; Yao, Kevin; Tang, Runtian; Ecton, Philip A.; Roccapriore, Kevin M.; Mhlanga, Ashley et al.
Object Type: Article
System: The UNT Digital Library
Controlling Topological States in Topological/Normal Insulator Heterostructures (open access)

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.
Date: November 26, 2018
Creator: Costa, Marcio; Costa, Antônio T.; Freitas, Walter A.; Schmidt, Tome M.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type: Article
System: The UNT Digital Library
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library (open access)

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.
Date: November 17, 2016
Creator: Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al.
Object Type: Article
System: The UNT Digital Library
Simultaneous Direct Holographic Fabrication of Photonic Cavity and Graded Photonic Lattice With Dual Periodicity, Dual Basis, and Dual Symmetry (open access)

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.
Date: June 15, 2017
Creator: Lowell, David; Lutkenhaus, Jeffrey; George, David; Philipose, Usha; Chen, Banglin & Lin, Yuankun
Object Type: Article
System: The UNT Digital Library
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium (open access)

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.
Date: July 24, 2014
Creator: Taylor, Richard H.; Rose, Frisco; Toher, Cormac; Levy, Ohad; Yang, Kesong; Buongiorno Nardelli, Marco et al.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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.
Date: April 2, 2014
Creator: Dhoubhadel, Mangal; Rout, Bibhudutta; Lakshantha, Wickramaarachchige J.; Das, Sushanta K.; D'Souza, Francis; Glass, Gary A. et al.
Object Type: Paper
System: The UNT Digital Library
Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers (open access)

Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers

This article discusses complex materials for molecular spintronics applications.
Date: October 16, 2012
Creator: Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David A. & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions (open access)

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.
Date: September 13, 2012
Creator: Mao, R.; Kong, Byoung Don; Kim, Ki Wook; Jayasekera, Thushari; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Object Type: Article
System: The UNT Digital Library
Charge transfer equilibria in ambient-exposed epitaxial graphene on (0001) 6 H-SiC (open access)

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.
Date: June 5, 2012
Creator: Sidorov, Anton N.; Gaskill, D. Kurt.; Buongiorno Nardelli, Marco; Tedesco, Joseph L.; Myers-Ward, Rachel L.; Eddy, Charles R. et al.
Object Type: Article
System: The UNT Digital Library
Multiple coexisting intercalation structures of sodium in epitaxial graphene-SiC interfaces (open access)

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.
Date: March 9, 2012
Creator: Sandin, Andreas; Jayasekera, Thushari; Rowe, J. E.; Kim, Ki Wook; Buongiorno Nardelli, Marco & Dougherty, Daniel B.
Object Type: Article
System: The UNT Digital Library
Electric Field Induced Phase Transitions in Polymers: A Novel Mechanism for High Speed Energy Storage (open access)

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.
Date: February 23, 2012
Creator: Ranjan, Vivek; Buongiorno Nardelli, Marco & Bernholc, Jerry
Object Type: Article
System: The UNT Digital Library
Activation of water on the TiO2 (110) surface: The case of Ti adatoms (open access)

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Article on the activation of water on the TiO2 (110) surface.
Date: February 8, 2012
Creator: Miao, Meng; Liu, Yingchun; Wang, Qi; Wu, Tao; Huang, Liping; Gubbins, Keith E. et al.
Object Type: Article
System: The UNT Digital Library