Ab initio study of the vibrational properties of crystalline TeO2: The
alpha, beta, and gamma phases

Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases

Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good a...

Description complète

Détails bibliographiques
Auteurs principaux:	Ceriotti, M, Pietrucci, F, Bernasconi, M
Format:	Journal article
Langue:	English
Publié:	2008

Documents similaires

Ab initio study of the diffusion and decomposition pathways of SiHx species on Si(100)
par: Ceriotti, M, et autres
Publié: (2009)

Ab initio Vibration-Rotation Spectroscopy
par: Walter Thiel
Publié: (2004-05-01)

Quantum fluctuations and isotope effects in ab initio descriptions of water.
par: Wang, L, et autres
Publié: (2014)

Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
par: Ceriotti, M, et autres
Publié: (2010)

Dynamic ab initio Methods for Vibrational Spectroscopy
par: Sandra Luber
Publié: (2018-05-01)

Ab initio calculations of the optical properties of crystalline and liquid InSb
par: Haruyuki Sano, et autres
Publié: (2015-11-01)

Ab initio phase diagram and nucleation of gallium
par: Haiyang Niu, et autres
Publié: (2020-05-01)

Ab initio study of the vibrational spectra of amorphous boron nitride
par: David Hinojosa-Romero, et autres
Publié: (2024-04-01)

Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure
par: Ahmed Amine Aidouni, et autres
Publié: (2024-08-01)

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity
par: Hui Zheng, et autres
Publié: (2024-12-01)

Ab initio and model calculations on different phases of Zirconia
par: Schonberger, U, et autres
Publié: (1996)

Ab initio statistical mechanics of structural phase transitions
par: Rabe, Karin M. (Karin Maria)
Publié: (2005)

Ab initio calculation of vibrational frequencies of AsO glass
par: Rosli, A.N., et autres
Publié: (2010)

Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
par: Mudar Ahmed Abdulsattar, et autres
Publié: (2014-12-01)

i-PI: A Python interface for ab initio path integral molecular dynamics simulations
par: Ceriotti, M, et autres
Publié: (2014)

I-PI: A Python interface for ab initio path integral molecular dynamics simulations
par: Ceriotti, M, et autres
Publié: (2014)

i-PI: A Python interface for ab initio path integral molecular dynamics simulations
par: Ceriotti, M, et autres
Publié: (2013)

Ab Initio Study of Novel Phase‐Change Heterostructures
par: Riccardo Piombo, et autres
Publié: (2024-08-01)

<i>Ab Initio</i> Phase Diagram of Copper
par: Samuel R. Baty, et autres
Publié: (2021-05-01)

Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations
par: A. Elmahjoubi, et autres
Publié: (2023-09-01)

Ab Initio Study of Mechanical and Vibrational Characteristics of Uranium Monoxide in Nuclear Reactor
par: M. H. Sahafi, et autres
Publié: (2023-11-01)

Ab initio calculations of vibrational frequencies in a glassy state of selenium
par: Rosli, A.N., et autres
Publié: (2010)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
par: Ahmad Nazrul Rosli,, et autres
Publié: (2010)

MoO3-TeO2 glass system for gamma ray shielding applications
par: M S Al-Buriahi, et autres
Publié: (2020-01-01)

Expected sensitivity to 128Te neutrinoless double beta decay with the CUORE TeO2 cryogenic bolometers
par: Dompè, V., et autres
Publié: (2022)

Superconductivity in an expanded phase of ZnO: an ab initio study
par: D Hapiuk, et autres
Publié: (2015-01-01)

Neutrinoless Double Beta Decay Experiments With TeO2 Low-Temperature Detectors
par: Chiara Brofferio, et autres
Publié: (2019-06-01)

Structural characterization and gamma-ray attenuation properties of rice-like α-TeO2 crystalline microstructures (CMS) grown rapidly on free surface of tellurite-based glasses
par: Ghada ALMisned, et autres
Publié: (2022-01-01)

Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
par: Jelena Pešić, et autres
Publié: (2019-04-01)

Ab initio study of the low-temperature phases of lithium imide
par: Mueller, Timothy K., et autres
Publié: (2011)

Machine learning potential for Ab Initio phase transitions of zirconia
par: Yuanpeng Deng, et autres
Publié: (2023-11-01)

Ab Initio Phase Diagram of Chromium to 2.5 TPa
par: Samuel R. Baty, et autres
Publié: (2022-08-01)

Ab initio study of ß-alanine conformers in gas phase
par: Annia Galano, et autres
Publié: (2005-02-01)

Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory
par: Swarnava Ghosh
Publié: (2022-08-01)

Ab initio theory of polarons
par: Sio, WH
Publié: (2019)

Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures
par: Takahiro Shimada, et autres
Publié: (2020-04-01)

A transferable interatomic potential for MgO from ab initio molecular dynamics
par: Aguado, A, et autres
Publié: (2002)

Ab initio study of C14 laves phases in Fe-based systems
par: Pavlu J., et autres
Publié: (2012-01-01)

Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
par: Alexander Platonenko, et autres
Publié: (2024-02-01)

Theoretical Study of Vibrational Properties of Peptides: Force Fields in Comparison and Ab Initio Investigation
par: Nicole Luchetti, et autres
Publié: (2022-09-01)