Zobrazeno 1 - 10
of 38
pro vyhledávání: '"P J, Hasnip"'
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-13 (2023)
Abstract We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M $$_2$$ 2 AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr,
Externí odkaz:
https://doaj.org/article/2c8210afdd2a484f80c5903fc7655dd3
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-10 (2022)
Abstract A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M $$_2$$ 2 AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calcula
Externí odkaz:
https://doaj.org/article/8d7ee32c4d7f4db58d082083edb90fa0
We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M2AX phases and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac932e5023c8efe68952aaca7be36e76
https://doi.org/10.21203/rs.3.rs-2569477/v1
https://doi.org/10.21203/rs.3.rs-2569477/v1
Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm
Publikováno v:
Crystals, Vol 9, Iss 9, p 439 (2019)
We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to
Externí odkaz:
https://doaj.org/article/9f01bf185d78495985f57580ce41faaa
Publikováno v:
Scientific reports. 12(1)
A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M[Formula: see text]AX phases, and the best candidates are then studied in more detail using density functional theory electron-phonon coupling calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5e3fee5c3d9cc5a8f61b99a80cd63ae4
https://pubmed.ncbi.nlm.nih.gov/35915155
https://pubmed.ncbi.nlm.nih.gov/35915155
Autor:
A. Ghasemi, D. Kepaptsoglou, A. I. Figueroa, G. A. Naydenov, P. J. Hasnip, M. I. J. Probert, Q. Ramasse, G. van der Laan, T. Hesjedal, V. K. Lazarov
Publikováno v:
APL Materials, Vol 4, Iss 12, Pp 126103-126103-8 (2016)
We present a nanoscale structural and density functional study of the Mn doped 3D topological insulator Bi2Te3. X-ray absorption near edge structure shows that Mn has valency of nominally 2+. Extended x-ray absorption fine structure spectroscopy in c
Externí odkaz:
https://doaj.org/article/c1ada0ff05bf4b76bbc314dbfa06ae96
Autor:
Kenji Nawa, Balati Kuerbanjiang, Susannah Speller, Vlado K. Lazarov, Guillermo Bárcena-González, Demie Kepaptsoglou, Quentin M. Ramasse, Giuseppe Nicotra, Pedro L. Galindo, Thorsten Hesjedal, Kohji Nakamura, Arsham Ghasemi, P. J. Hasnip
Publikováno v:
Physical Review Materials. 5
We present a structural and density-functional theory study of the interface of the quasi-twin-free grown three-dimensional topological insulator Bi2Te3 on Ge(111). Aberration-corrected scanning transmission electron microscopy and electron energy-lo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57af39ca15e526d521607921ffb880ac
https://doi.org/10.1103/physrevmaterials.5.024203
https://doi.org/10.1103/physrevmaterials.5.024203
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 32(12)
Previous first-principles calculations have failed to reproduce many of the key thermoelectric features of Fe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e58f74e154b6709b3d179e864283e92b
https://pubmed.ncbi.nlm.nih.gov/31739289
https://pubmed.ncbi.nlm.nih.gov/31739289
Autor:
Demie Kepaptsoglou, Vlado K. Lazarov, Kohei Hamaya, Balati Kuerbanjiang, Gavin R. Bell, Y. Fujita, Shinya Yamada, P. J. Hasnip, Michihiro Yamada, Ana M. Sanchez, Arsham Ghasemi, Kentarou Sawano
Publikováno v:
Physical Review B. 98
We show direct evidence for the impact of Heusler/semiconductor interfaces atomic structure on the spin transport signals in semiconductor-based lateral spin-valve (LSV) devices. Based on atomic scale Z-contrast scanning transmission electron microsc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::890c62d0220251931c0ba7d1f9cd80ed
https://doi.org/10.1103/physrevb.98.115304
https://doi.org/10.1103/physrevb.98.115304
Autor:
Evgeny Plekhanov, Keith Refson, P. J. Hasnip, Vincent Sacksteder, Matt Probert, Cedric Weber, Stewart J. Clark
Publikováno v:
Phys. Rev. B
Plekhanov, E, Hasnip, P, Sacksteder, V, Probert, M, Clark, S J, Refson, K & Weber, C 2018, ' Many-body renormalization of forces in f-electron materials ', Physical Review B (Condensed Matter and Materials Physics), vol. 98, no. 7, 075129, pp. 1-11 . https://doi.org/10.1103/PhysRevB.98.075129
Physical review B, 2018, Vol.98(7), pp.075129 [Peer Reviewed Journal]
Plekhanov, E, Hasnip, P, Sacksteder, V, Probert, M, Clark, S J, Refson, K & Weber, C 2018, ' Many-body renormalization of forces in f-electron materials ', Physical Review B (Condensed Matter and Materials Physics), vol. 98, no. 7, 075129, pp. 1-11 . https://doi.org/10.1103/PhysRevB.98.075129
Physical review B, 2018, Vol.98(7), pp.075129 [Peer Reviewed Journal]
We present the implementation of Dynamical Mean-Field Theory (DMFT) in the CASTEP \emph{ab-initio} code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems with $f$-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce68ba7561dabf42e22cb18934ab738c
https://doi.org/10.1103/physrevb.98.075129
https://doi.org/10.1103/physrevb.98.075129