Zobrazeno 1 - 10
of 56
pro vyhledávání: '"Myrta Grüning"'
Publikováno v:
ACS Omega, Vol 9, Iss 13, Pp 15320-15327 (2024)
Externí odkaz:
https://doaj.org/article/8e0c2bc41c0549bcbde82c48ed1da0a9
Publikováno v:
Physical Review Research, Vol 6, Iss 4, p 043154 (2024)
We calculated the structural, electronic, and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy is renormalized by addi
Externí odkaz:
https://doaj.org/article/367886164c4c4622b461ea0dbd8349f6
Publikováno v:
Frontiers in Chemistry, Vol 9 (2022)
Convergence with respect to the size of the k-points sampling grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by proposing a
Externí odkaz:
https://doaj.org/article/2b77cd6e6c9d466d872f0913fed60aa5
Publikováno v:
Physical Review Research, Vol 2, Iss 4, p 043105 (2020)
We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe, and GeTe in the cubic phase using density functional theory (DFT) and the G_{0}W_{0} method. Within DFT, we show that the band ordering obtained with a conventional se
Externí odkaz:
https://doaj.org/article/63b2cc039f77431e930e0aaa7afe7b48
Autor:
Cédric Weber, Swagata Acharya, Brian Cunningham, Myrta Grüning, Liangliang Zhang, Hang Zhao, Yong Tan, Yan Zhang, Cunlin Zhang, Kai Liu, Mark Van Schilfgaarde, Mostafa Shalaby
Publikováno v:
Physical Review Research, Vol 2, Iss 2, p 023076 (2020)
Vanadium dioxide is a model material system which exhibits a metal-to-insulator transition at 67^{∘}C. This holds potential for future ultrafast switching in memory devices but typically requires a purely electronic process to avoid the slow lattic
Externí odkaz:
https://doaj.org/article/4625dc450c4e47d4bd696789d36459a5
Autor:
Ignacio M Alliati, Myrta Grüning
Publikováno v:
Alliati, I & Grüning, M 2023, ' Floquet formulation of the dynamical Berry-phase approach to nonlinear optics in extended systems. ', Electronic Structure, vol. 5, 017001 . https://doi.org/10.1088/2516-1075/acbc5e
We present a Floquet scheme for the ab-initio calculation of nonlinear optical properties in extended systems. This entails a reformulation of the real-time approach based on the dynamical Berry-phase polarisation (Attaccalite and Grüning 2013 Phys.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d790a7ec4b8b58cd960912a0307e2090
https://pure.qub.ac.uk/en/publications/54004d45-6c5b-459e-905c-9dd2391d216d
https://pure.qub.ac.uk/en/publications/54004d45-6c5b-459e-905c-9dd2391d216d
Autor:
Brian T. Cunningham, Myrta Grüning, Walter R. L. Lambrecht, Dimitar Pashov, Mark van Schilfgaarde, Santosh Kumar Radha
Publikováno v:
Radha, S K, Lambrecht, W R L, Cunningham, B, Grüning, M, Pashov, D & Schilfgaarde, M V 2021, ' Optical response and band structure of LiCoO2 including electron-hole interaction effects ', Physical Review B, vol. 104, no. 11, 115120 . https://doi.org/10.1103/PhysRevB.104.115120
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$ (with $G$ f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::398136d522325e3a78970a907e24f651
https://pure.qub.ac.uk/en/publications/optical-response-and-band-structure-of-licoo2-including-electronhole-interaction-effects(56951baf-114f-42d6-a65a-4b31c73142e1).html
https://pure.qub.ac.uk/en/publications/optical-response-and-band-structure-of-licoo2-including-electronhole-interaction-effects(56951baf-114f-42d6-a65a-4b31c73142e1).html
Publikováno v:
Frontiers in Chemistry
Convergence with respect to the size of the k-points sampling grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by proposing a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::741a85b6710978d4802719d6e8177bfa
https://pubmed.ncbi.nlm.nih.gov/35127640
https://pubmed.ncbi.nlm.nih.gov/35127640
Autor:
Michael Clavel, Markus Kuhn, Robert J. Bodnar, Gabriel Greene-Diniz, Myrta Grüning, Mantu K. Hudait, K. Henry
Publikováno v:
ACS Applied Electronic Materials. 1:2646-2654
A joint experimental and theoretical framework for the decoupling of boron (B) doping and stoichiometric-induced modifications to the structural properties and electronic band structure of germanium (Ge)/AlAs(001) heterostructures is presented. The e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21955e997a0a0b6782333f3cc388203f
https://doi.org/10.1021/acsaelm.9b00615
https://doi.org/10.1021/acsaelm.9b00615
Autor:
Piotr Chudzinski, Pablo Aguado-Puente, Jorge Kohanoff, Javier F. Troncoso, Myrta Grüning, Tchavdar N. Todorov
Publikováno v:
Fernandez Troncoso, J, Chudzinski, P, Todorov, T, Aguado Puente, P, Grüning, M & Kohanoff, J 2021, ' Thermal conductivity of porous polycrystalline PbTe ', Physical Review Materials, vol. 5, no. 1, 014604 . https://doi.org/10.1103/PhysRevMaterials.5.014604
PbTe is a leading thermoelectric material at intermediate temperatures, largely thanks to its low lattice thermal conductivity. However, its efficiency is too low to compete with other forms of power generation. This efficiency can be effectively enh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5576970cd4b0dc301263d9ca076a1c1
https://doi.org/10.1103/physrevmaterials.5.014604
https://doi.org/10.1103/physrevmaterials.5.014604