Structural, vibrational, and electronic behavior of two GaGeTe polytypes under compression

Autor: E. Bandiello, S. Gallego-Parra, A. Liang, J.A. Sans, V. Cuenca-Gotor, E. Lora da Silva, R. Vilaplana, P. Rodríguez-Hernández, A. Muñoz, D. Diaz-Anichtchenko, C. Popescu, F.G. Alabarse, C. Rudamas, C. Drasar, A. Segura, D. Errandonea, F.J. Manjón

Publikováno v: Materials Today Advances, Vol 19, Iss , Pp 100403- (2023)

GaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, α-GaGeTe (R3¯m) and β-GaGeTe (P63mc). Here we report a joint experimental and theoretical study of the structural, vibrational, an

Externí odkaz: https://doaj.org/article/f727a5bd6cad4ebfb180f3d1bc2e2525

Structural dynamics of Schottky and Frenkel defects in CeO2: a density-functional theory study

Autor: Thomas Smith, Samuel Moxon, Joshua S Tse, Jonathan M Skelton, David J Cooke, Lisa J Gillie, E Lora da Silva, Robert M Harker, Mark T Storr, Stephen C Parker, Marco Molinari

Publikováno v: JPhys Energy, Vol 5, Iss 2, p 025004 (2023)

Cerium dioxide CeO _2 (ceria) is an important material in catalysis and energy applications. The intrinsic Frenkel and Schottky defects can impact a wide range of material properties including the oxygen storage capacity, the redox cycle, and the ion

Externí odkaz: https://doaj.org/article/132724bcd039438b8848bd3d86158f62

A theoretical study of the Pnma and R3̄m phases of Sb2S3, Bi2S3, and Sb2Se3

Autor: E. Lora da Silva, J. M. Skelton, P. Rodríguez-Hernández, A. Muñoz, M. C. Santos, D. Martínez-García, R. Vilaplana, F. J. Manjón

Publikováno v: Journal of Materials Chemistry C. 10:15061-15074

We report a comparative theoretical study of the Pnma and R3̄m phases of Sb2S3, Bi2S3, and Sb2Se3 close to ambient pressure and show that both phases of Sb2S3 may coexist up to moderate applied pressures.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::805702a404b21a402b8b93f2d2794ef7
https://doi.org/10.1039/d2tc01484j

Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study

Autor: Samuel Moxon, Jonathan Skelton, Joshua S. Tse, Joseph Flitcroft, A. Togo, David J. Cooke, E. Lora da Silva, Robert M. Harker, Mark T. Storr, Stephen C. Parker, Marco Molinari

Publikováno v: Moxon, S, Skelton, J, Tse, J S, Flitcroft, J, Togo, A, Cooke, D J, Lora Da Silva, E, Harker, R M, Storr, M T, Parker, S C & Molinari, M 2022, ' Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study ', Journal of Materials Chemistry A . https://doi.org/10.1039/D1TA10072F

Thorium dioxide (ThO²) is a promising alternative to mixed-oxide nuclear fuels due to its longer fuel cycle and resistance to proliferation. Understanding the thermal properties, in particular the thermal conductivity, under reactor conditions is cr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90cbd65f2fe3ec022d8b00a0e07ac0d2
http://xlink.rsc.org/?DOI=D1TA10072F

Structural, vibrational and electronic properties of alpha'-Ga2S3 under compression

Autor: Juan Angel Sans, Catalin Popescu, Oscar Gomis, Vanesa P. Cuenca-Gotor, Jordi Ibáñez, Rosario Vilaplana, Alfonso Muñoz, Plácida Rodríguez-Hernández, S. Gallego-Parra, Jesús Antonio Gonzalez, E. Lora da Silva, Francisco Javier Manjón, Alberto Otero-de-la-Roza

Publikováno v: RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname
Digital.CSIC. Repositorio Institucional del CSIC

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. Theoretical ab initio calculations have been compared to X-ray diffraction and Raman scattering measurements under high pressure carried

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5bfc86d4bc370b2308ec73ddc6979af
http://hdl.handle.net/10251/182146