Emerging giant resonant exciton induced by Ta-substitution in anatase TiO$_{2}$: a tunable correlation effect

Autor: Thirumalai Venkatesan, Valerio Olevano, F. Della Sala, Letizia Chiodo, Michael Rübhausen, Teguh Citra Asmara, Iman Santoso, Andrivo Rusydi, Aleksandrs Terentjevs, Paolo E. Trevisanutto, A. R. Barman, Z. Yong, Aleksei Kotlov, Sankar Dhar

Publikováno v: BASE-Bielefeld Academic Search Engine
Physical Review B
Physical Review B, American Physical Society, 2016, 93 (20), pp.205118. ⟨10.1103/PhysRevB.93.205118⟩
Physical review / B 93(20), 205118 (2016). doi:10.1103/PhysRevB.93.205118
Physical review. B, Condensed matter and materials physics (Online) 93 (2016). doi:10.1103/PhysRevB.93.205118
info:cnr-pdr/source/autori:Yong Z.; Trevisanutto P.E.; Chiodo L.; Santoso I.; Barman A.R.; Asmara T.C.; Dhar S.; Kotlov A.; Terentjevs A.; Della Sala F.; Olevano V.; Rubhausen M.; Venkatesan T.; Rusydi A./titolo:Emerging giant resonant exciton induced by Ta substitution in anatase TiO2: A tunable correlation effect/doi:10.1103%2FPhysRevB.93.205118/rivista:Physical review. B, Condensed matter and materials physics (Online)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:93

Titanium dioxide (${\mathrm{TiO}}_{2}$) has rich physical properties with potential implications for both fundamental physics and new applications. To date, the main focus of applied research is to tune its optical properties, which is usually done v

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6cacb1ba50466996a70bf7567e13abf
http://arxiv.org/abs/1605.06887

Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au(111): 'Push-Back' vs Dipolar Effects

Autor: Mary P. Steele, Leah L. Kelly, Fabio Della Sala, Nahid Ilyas, Oliver L.A. Monti, Eduardo Fabiano, Michael L. Blumenfeld, Aleksandrs Terentjevs

Publikováno v: Journal of physical chemistry. C. (Online) 115 (2011): 21128. doi:10.1021/jp204720a
info:cnr-pdr/source/autori:A. Terentjevs, M. P. Steele, M. L. Blumfeld, N. Ilyas, L. L. Kelly, E. Fabiano, O. L. A. Monti, F. Della Sala/titolo:Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au (111): "Push-back" vs Dipolar Effects/doi:10.1021%2Fjp204720a/rivista:Journal of physical chemistry. C. (Online)/anno:2011/pagina_da:21128/pagina_a:/intervallo_pagine:21128/volume:115

We investigate the interfacial electronic structure of the dipolar organic semiconductor vanadyl naphthalocyanine on Au(111) in a combined computational and experimental approach to understand the role of the permanent molecular dipole moment on ener

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d41ebdc56b63c328c065a382ea91a255
https://doi.org/10.1021/jp204720a

Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory

Autor: Lucian A. Constantin, Eduardo Fabiano, Fabio Della Sala, Aleksandrs Terentjevs

Publikováno v: Physical review. B, Solid state 91 (2015): 041120(R). doi:10.1103/PhysRevB.91.041120
info:cnr-pdr/source/autori:L. A. Constantin, A. Terentjevs, F. Della Sala, E. Fabiano/titolo:Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory/doi:10.1103%2FPhysRevB.91.041120/rivista:Physical review. B, Solid state/anno:2015/pagina_da:041120(R)/pagina_a:/intervallo_pagine:041120(R)/volume:91

We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent non-local bound derived by Lewin and Lieb. We show that sLL is equivalent to the original Lieb-Oxford bound in rapidly-varying density cases b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03da5abdd3486057c572cca38129e021
https://doi.org/10.1103/physrevb.91.041120

Assessment of the TCA functional in computational chemistry and solid‑state physics

Autor: Pietro Cortona, Eduardo Fabiano, Lucian A. Constantin, F. Della Sala, Aleksandrs Terentjevs

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2015, ⟨10.1007/s00214-015-1740-5⟩

We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems. We find that, even if the TCA functional is not exact for the uniform electro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac2abcc7088adeac6d3123366d11c961
https://hal.archives-ouvertes.fr/hal-01260171

Theoretical investigation of molecular excited states in polar organic monolayers via an efficient embedding approach

Autor: Aleksandrs Terentjevs, Eduardo Fabiano, Fabio Della Sala

Publikováno v: Highlights in Theoretical Chemistry
Vincenzo Barone ISBN: 9783642344619

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ae841e73d2c077a1c762468a9cbc9a1