Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Chandrima Mitra"'
Autor:
Chandrima Mitra
Publikováno v:
AIP Advances, Vol 2, Iss 3, Pp 032148-032148-6 (2012)
The electronic structure and magnetism of Cobalt doped BaTiO3 (BaTi1−xCoxO3) is investigated. Substitutional Nitrogen on an Oxygen site is found to play an important role in inducing net magnetic moments in the system. The presence of a Nitrogen at
Externí odkaz:
https://doaj.org/article/8f16ebcf8a484ce094e5ed8e94b37e99
Autor:
J. E. Mathis, Chandrima Mitra, Justin J. Lieffers, Craig A. Bridges, Zhonghe Bi, Michelle K. Kidder, Fernando A. Reboredo, Mariappan Parans Paranthaman
Publikováno v:
Ceramics International. 42:3556-3562
The composition of anatase TiO 2 was modified by codoping using combinations of a transition metal and nitrogen in order to increase its photocatalytic activity and extend it performance in the visible region of the electromagnetic spectrum. The tran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a3a6f7d9749bf8a982be0917b3549c9
https://doi.org/10.1016/j.ceramint.2015.10.164
https://doi.org/10.1016/j.ceramint.2015.10.164
Autor:
Allison L, Dzubak, Chandrima, Mitra, Michael, Chance, Stephen, Kuhn, Gerald E, Jellison, Athena S, Sefat, Jaron T, Krogel, Fernando A, Reboredo
Publikováno v:
The Journal of chemical physics. 147(17)
MnNiO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0c9467b1a9b9c31a78ed3689f63805d8
https://pubmed.ncbi.nlm.nih.gov/29117688
https://pubmed.ncbi.nlm.nih.gov/29117688
Autor:
Chandrima Mitra
Publikováno v:
physica status solidi (b). 250:1449-1452
Relying on quasiparticle GW electronic structure calculations we present an approach to obtain an “optimal value” of the so called “mixing parameter,” α, in hybrid functional calculations. We show that when this “optimal” amount of exact
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22501b3455ab880023124db23da37ca3
https://doi.org/10.1002/pssb.201349026
https://doi.org/10.1002/pssb.201349026
Autor:
Hyoungjeen Jeen, John W. Freeland, Woo Seok Choi, Fernando A. Reboredo, Gyula Eres, Tricia L. Meyer, Ho Nyung Lee, Chandrima Mitra, Jonathan R. Petrie
The ability to manipulate oxygen anion defects rather than metal cations in complex oxides can facilitate creating new functionalities critical for emerging energy and device technologies. However, the difficulty in activating oxygen at reduced tempe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cda04defb0442ad9c339b6b04a49cfd6
http://arxiv.org/abs/1602.04280
http://arxiv.org/abs/1602.04280
Publikováno v:
The Journal of chemical physics. 143(16)
We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b363fb337fb391c1480a56b2170cc7d
https://pubmed.ncbi.nlm.nih.gov/26520546
https://pubmed.ncbi.nlm.nih.gov/26520546
Autor:
Allison L. Dzubak, Athena S. Sefat, Chandrima Mitra, Stephen J. Kuhn, Michael Chance, Gerald Earle Jellison Jr, Jaron T. Krogel, Fernando A. Reboredo
Publikováno v:
The Journal of Chemical Physics. 147:174703
MnNiO3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfd0de207a4fd625435b96426b3375c8
https://doi.org/10.1063/1.5000847
https://doi.org/10.1063/1.5000847
Publikováno v:
Physical Review B. 90
Ferromagnetic insulating behavior has recently been demonstrated in cobalt-substituted ${\mathrm{SrTiO}}_{3}$ at room temperature [Posadas et al., Phys. Rev. B 87, 144422 (2013)]. Experimentally it was found that a well-defined hysteresis loop only o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46e06e8834b68e7ed1ea56ce25f8a270
https://doi.org/10.1103/physrevb.90.125130
https://doi.org/10.1103/physrevb.90.125130
To design and discover new materials for next-generation energy materials such as solid-oxide fuel cells (SOFCs), a fundamental understanding of their ionic properties and behaviors is essential. The potential applicability of a material for SOFCs is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a66b094a671fbcace9a93bd51d9b08d
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 26(3)
We theoretically investigate the ground-state magnetic properties of the brownmillerite phase of SrCoO2.5. Strong correlations between Co d electrons are treated within the local spin density approximations of density functional theory (DFT) with Hub
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f8227792f30049df58f008f7973fe3d
https://pubmed.ncbi.nlm.nih.gov/24355828
https://pubmed.ncbi.nlm.nih.gov/24355828