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254 Matching Results
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Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Article presents a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.
Date:
October 11, 2019
Creator:
Hörmann, Nicolas; Guo, Zhendong; Ambrosio, Francesco; Andreussi, Oliviero; Pasquarello, Alfredo & Marzari, Nicola
Object Type:
Article
System:
The UNT Digital Library
Computational Topology Techniques Help To Solve A Long-Lasting Forensic Dilemma: Aldo Moro's Death
The article shows how a recently-introduced method from algebraic topology, namely proximal planar vortex 1-cycles, might be helpful in detecting hidden features of the shapes and holes in images, therefore contributing to the solution of both cold and fresh forensic cases. They apply this technique in a recent case, Aldo Moro's death.
Date:
November 13, 2018
Creator:
Peters, James F. & Tozzi, Arturo
Object Type:
Article
System:
The UNT Digital Library
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
This article presents a critical comparison of continuum diffuse-layer models that can be coupled to an atomistic first-principles description of the charged metal surface in order to account for the electrolyte screening at electrified interfaces.
Date:
August 31, 2018
Creator:
Nattino, Francesco; Truscott, Matthew; Marzari, Nicola & Andreussi, Oliviero
Object Type:
Article
System:
The UNT Digital Library
Influence of coherent population trapping on Raman scattering
Article considering the Raman scattering in molecular media. Applying two laser fields in a two-photon resonance with vibrational transition, the authors study the role of rotational levels for excitation of vibrational coherence. It is shown that the molecular vibrational coherence strongly depends on the effect of coherent population trapping for rotational levels. The obtained results are important for applications of Raman spectroscopy to molecular detection in engineering, chemical, and biological applications.
Date:
August 8, 2019
Creator:
Singh, Pooja; Rostovtsev, Yuri V.; Patnaik, Anil K.; Roy, Sukesh & Gord, James R.
Object Type:
Article
System:
The UNT Digital Library
Fe/GeTe(111) heterostructures as an avenue towards spintronics based on ferroelectric Rashba semiconductors
Article investigating the electronic structure of Fe/GeTe(111), a prototypical ferromagnetic/Rashba-ferroelectric interface, by performing density functional theory and Green's functions calculations complemented by x-ray photoemission spectroscopy.
Date:
February 19, 2019
Creator:
Sławińska, Jagoda; Di Sante, Domenico; Varotto, Sara; Rinaldi, Christian & Picozzi, Silvia
Object Type:
Article
System:
The UNT Digital Library
Persistent spin helix in Rashba-Dresselhaus ferroelectric CsBiNb2O7
Article reporting that CsBiNb₂O₇, a layered perovskite of Dion-Jacobson type, is a robust ferroelectric with sufficiently strong spin-orbit coupling and spin texture reversible by electric field. The study reveals that its topmost valence band's spin texture is quasi-independent from the momentum, as a result of the low symmetry of its ferroelectric phase. The peculiar spin-polarization pattern in the momentum space may yield the so-called “persistent spin helix,” a specific spin-wave mode which protects the spin from decoherence in the diffusive transport regime, potentially ensuring a very long spin lifetime in this material.
Date:
August 19, 2019
Creator:
Sławińska, Jagoda; Autieri, Carmine; Barone, Paolo & Picozzi, Silvia
Object Type:
Article
System:
The UNT Digital Library
Electrically tunable, sustainable, and erasable broadband light absorption in graphene sandwiched in Al2O3 oxides
This article is a study of graphene as an electrically tunable material for switchable devices. Graphene is obtained from graphene oxide during the atomic layer deposition of Al2O3, as confirmed by Raman spectrum.
Date:
November 15, 2018
Creator:
Adewole, Murthada; Cui, Jingbiao; Lowell, David; Hassan, Safaa; Jiang, Yan; Singh, Abhay et al.
Object Type:
Article
System:
The UNT Digital Library
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
Grand canonical simulations of electrochemical interfaces in implicit solvation models
Article discussing grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments.
Date:
August 31, 2018
Creator:
Hörmann, Nicolas; Andreussi, Oliviero & Marzari, Nicola
Object Type:
Article
System:
The UNT Digital Library
Lattice quantum magnetometry
Article presenting the idea of lattice quantum magnetometry, i.e., quantum sensing of magnetic fields by a charged (spinless) particle placed on a finite two-dimensional lattice.
Date:
June 24, 2019
Creator:
Razzoli, Luca; Ghirardi, Luca; Siloi, Ilaria; Bordone, Paolo & Paris, Matteo G. A.
Object Type:
Article
System:
The UNT Digital Library
Edge-plasmon assisted electro-optical modulator
Article demonstrates an efficient electro-optical modulation by using an edge-plasmon mode specific for the hybrid plasmonic waveguide.
Date:
November 26, 2019
Creator:
Drachev, Vladimir P.; Pshenichnyuk, Ivan A.; Nazarikov, Gleb I.; Kosolobov, Sergey S. & Maimistov, Andrei I.
Object Type:
Article
System:
The UNT Digital Library
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
Broadband light-matter interaction due to resonance cavities in graded photonic super-crystals
This article reports the formation of resonance cavities within graded photonic super-crystals (GPSCs) with unit cells formed via a near-uniform central region with eight side graded regions.
Date:
August 29, 2019
Creator:
Lin, Yuankun; Hassan, Safaa; Sale, Oliver; Alnasser, Khadijah; Hurley, Noah; Zhang, Hualiang et al.
Object Type:
Article
System:
The UNT Digital Library
Probability flux as a method for detecting scaling
Paper on probability flux as a method for detecting scaling.
Date:
April 5, 2010
Creator:
Ignaccolo, Massimiliano; Grigolini, Paolo & West, Bruce J.
Object Type:
Paper
System:
The UNT Digital Library