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...

書誌詳細
主要な著者:	Ceriotti, M, Pietrucci, F, Bernasconi, M
フォーマット:	Journal article
言語:	English
出版事項:	2008

類似資料

Ab initio study of the diffusion and decomposition pathways of SiHx species on Si(100)
著者:: Ceriotti, M, 等
出版事項: (2009)

Ab initio Vibration-Rotation Spectroscopy
著者:: Walter Thiel
出版事項: (2004-05-01)

Quantum fluctuations and isotope effects in ab initio descriptions of water.
著者:: Wang, L, 等
出版事項: (2014)

Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
著者:: Ceriotti, M, 等
出版事項: (2010)

Ab initio calculations of the optical properties of crystalline and liquid InSb
著者:: Haruyuki Sano, 等
出版事項: (2015-11-01)

Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure
著者:: Ahmed Amine Aidouni, 等
出版事項: (2024-08-01)

Ab initio study of the vibrational spectra of amorphous boron nitride
著者:: David Hinojosa-Romero, 等
出版事項: (2024-04-01)

Ab initio and model calculations on different phases of Zirconia
著者:: Schonberger, U, 等
出版事項: (1996)

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity
著者:: Hui Zheng, 等
出版事項: (2024-12-01)

Ab initio statistical mechanics of structural phase transitions
著者:: Rabe, Karin M. (Karin Maria)
出版事項: (2005)

Ab initio calculation of vibrational frequencies of AsO glass
著者:: Rosli, A.N., 等
出版事項: (2010)

Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
著者:: Mudar Ahmed Abdulsattar, 等
出版事項: (2014-12-01)

i-PI: A Python interface for ab initio path integral molecular dynamics simulations
著者:: Ceriotti, M, 等
出版事項: (2014)

I-PI: A Python interface for ab initio path integral molecular dynamics simulations
著者:: Ceriotti, M, 等
出版事項: (2014)

i-PI: A Python interface for ab initio path integral molecular dynamics simulations
著者:: Ceriotti, M, 等
出版事項: (2013)

Ab Initio Study of Novel Phase‐Change Heterostructures
著者:: Riccardo Piombo, 等
出版事項: (2024-08-01)

<i>Ab Initio</i> Phase Diagram of Copper
著者:: Samuel R. Baty, 等
出版事項: (2021-05-01)

Ab Initio Study of Mechanical and Vibrational Characteristics of Uranium Monoxide in Nuclear Reactor
著者:: M. H. Sahafi, 等
出版事項: (2023-11-01)

Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations
著者:: A. Elmahjoubi, 等
出版事項: (2023-09-01)

Ab initio calculations of vibrational frequencies in a glassy state of selenium
著者:: Rosli, A.N., 等
出版事項: (2010)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
著者:: Ahmad Nazrul Rosli,, 等
出版事項: (2010)

MoO3-TeO2 glass system for gamma ray shielding applications
著者:: M S Al-Buriahi, 等
出版事項: (2020-01-01)

Expected sensitivity to 128Te neutrinoless double beta decay with the CUORE TeO2 cryogenic bolometers
著者:: Dompè, V., 等
出版事項: (2022)

Superconductivity in an expanded phase of ZnO: an ab initio study
著者:: D Hapiuk, 等
出版事項: (2015-01-01)

Neutrinoless Double Beta Decay Experiments With TeO2 Low-Temperature Detectors
著者:: Chiara Brofferio, 等
出版事項: (2019-06-01)

Ab initio study of the low-temperature phases of lithium imide
著者:: Mueller, Timothy K., 等
出版事項: (2011)

Machine learning potential for Ab Initio phase transitions of zirconia
著者:: Yuanpeng Deng, 等
出版事項: (2023-11-01)

Ab Initio Phase Diagram of Chromium to 2.5 TPa
著者:: Samuel R. Baty, 等
出版事項: (2022-08-01)

Ab initio study of ß-alanine conformers in gas phase
著者:: Annia Galano, 等
出版事項: (2005-02-01)

Ab initio theory of polarons
著者:: Sio, WH
出版事項: (2019)

Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
著者:: Jelena Pešić, 等
出版事項: (2019-04-01)

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

Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures
著者:: Takahiro Shimada, 等
出版事項: (2020-04-01)

A transferable interatomic potential for MgO from ab initio molecular dynamics
著者:: Aguado, A, 等
出版事項: (2002)

Ab initio study of C14 laves phases in Fe-based systems
著者:: Pavlu J., 等
出版事項: (2012-01-01)

Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
著者:: Alexander Platonenko, 等
出版事項: (2024-02-01)

Theoretical Study of Vibrational Properties of Peptides: Force Fields in Comparison and Ab Initio Investigation
著者:: Nicole Luchetti, 等
出版事項: (2022-09-01)

Ab-Initio Investigation into the Physical Characteristics of CuInSe2 and CuInTe2 Compounds
著者:: Yousra Megdoud, 等
出版事項: (2023-12-01)

Analysis of clustering phenomena in ab initio approaches
著者:: D.M. Rodkin, 等
出版事項: (2019-01-01)

Ab initio modelling of magnetoelectric materials
著者:: Tillack, N
出版事項: (2016)