First-principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2.
Michele Lazzeri,Francesco Mauri +1 more
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TLDR
The signature of 3- and 4-membered rings in the Raman spectra of several polymorphs of SiO2, including a zeolite having 102 atoms per unit cell is studied.Abstract:
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix with respect to a uniform electric field. In contrast to previous approaches, the computational effort required by our method for the evaluation of the intensities is negligible compared to that required for the calculation of vibrational frequencies. As a first application, we study the signature of 3- and 4-membered rings in the Raman spectra of several polymorphs of SiO2, including a zeolite (H-ZSM-18) having 102 atoms per unit cell.read more
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
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Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets
Konstantin N. Kudin,Bulent Ozbas,Hannes C. Schniepp,Robert K. Prud'homme,Ilhan A. Aksay,Roberto Car +5 more
TL;DR: Only the alternating pattern of single-double carbon bonds within the sp2 carbon ribbons provides a satisfactory explanation for the experimentally observed blue shift of the G band of the Raman spectra relative to graphite.
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Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics
Fengnian Xia,Han Wang,Yichen Jia +2 more
TL;DR: Black phosphorus (BP), the most stable allotrope of phosphorus with strong intrinsic in-plane anisotropy, is reintroduced to the layered-material family and shows great potential for thin-film electronics, infrared optoelectronics and novel devices in which anisotropic properties are desirable.
Journal ArticleDOI
Interlayer breathing and shear modes in few-trilayer MoS2 and WSe2.
Yanyuan Zhao,Xin Luo,Hai Li,Jun Zhang,Paulo T. Araujo,Chee Kwan Gan,Jumiati Wu,Hua Zhang,Su Ying Quek,Mildred S. Dresselhaus,Qihua Xiong +10 more
TL;DR: The ultralow frequency interlayer breathing and shear modes in few-layer MoS2 and WSe2, prototypical layered TMDs, are uncovered using both Raman spectroscopy and first principles calculations and can be perfectly described using a simple linear chain model with only nearest-neighbor interactions.
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Atomically thin group v elemental films: theoretical investigations of antimonene allotropes.
TL;DR: The calculations show that free-standing α and β allotropes of antimonene are stable and semiconducting, which opens up the possibility of their applications in optoelectronics.
References
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