Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Daniel Mutter"'
Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of cat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a42be574bd73f83994af61d9764b52ef
Autor:
Daniel Mutter, Roland Schierholz, Daniel F. Urban, Sabrina A. Heuer, Thorsten Ohlerth, Hans Kungl, Christian Elsässer, Rüdiger-A. Eichel
Publikováno v:
Chemistry of materials 33(24), 25 (2021). doi:10.1021/acs.chemmater.1c02106
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasingly popular as it offers the possibility to influence the catalytic p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54c87f32118b3cad28e2a7d2320a0aff
http://arxiv.org/abs/2106.09571
http://arxiv.org/abs/2106.09571
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental understanding of growth mechanisms at the atomic scale, classical atomistic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdd370446af402e808334a5097327220
http://arxiv.org/abs/2102.01016
http://arxiv.org/abs/2102.01016
Publikováno v:
Modelling and Simulation in Materials Science and Engineering, 30 (5), 055004
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model sys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d75fe77825f955710e9c7bfd8beea4b9
Publikováno v:
Materials
Materials, Vol 13, Iss 4303, p 4303 (2020)
Materials, Vol 13, Iss 4303, p 4303 (2020)
Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f00ec98af9bb96d423a378fa8dfd968
https://publica.fraunhofer.de/handle/publica/264713
https://publica.fraunhofer.de/handle/publica/264713
Publikováno v:
IEEE Journal of Photovoltaics. 7:1143-1152
We extend a canonical-thermodynamic method for computing intrinsic point defect concentrations as a function of chemical stoichiometry and temperature to include extrinsic defect contributions, while applying this method to study defects in CuInSe $_
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6064691fc7f8df351f642e2eb68feff2
https://doi.org/10.1109/jphotov.2017.2703958
https://doi.org/10.1109/jphotov.2017.2703958
Publikováno v:
MRS Advances. 2:483-489
Replacing liquid by solid state electrolytes has the potential to significantly improve current Li ion batteries concerning performance and safety. The material class NZP, based on the compound NaZr2(PO4)3, exhibits a structural framework suitable fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a72452ed869c41f505dd4922d3129693
https://doi.org/10.1557/adv.2016.673
https://doi.org/10.1557/adv.2016.673
Publikováno v:
Solid State Ionics. 359:115521
We examine the ionic migration of Li in LATP [Li1+xAlxTi2−x(PO4)3] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content and investigate its effects on the crystal structure of LAT
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb7f17384a26b04ba4bf9681ee058e1b
https://doi.org/10.1016/j.ssi.2020.115521
https://doi.org/10.1016/j.ssi.2020.115521
Autor:
Scott T. Dunham, Daniel Mutter
Publikováno v:
IEEE Journal of Photovoltaics. 6:562-570
Cu $_2$ ZnSnS $_4$ (CZTS) is a highly promising absorber material for efficient and low-cost solar cells. In a cost-effective method of production of high-quality CZTS, nanocrystals of precursor compounds, solved in an amine solution, are deposited o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01c62a30189c5ce8fb8523fa5bebcca9
https://doi.org/10.1109/jphotov.2016.2521488
https://doi.org/10.1109/jphotov.2016.2521488
Autor:
Daniel Mutter, Scott T. Dunham
Publikováno v:
IEEE Journal of Photovoltaics. 5:1188-1196
The application of the quarternary compounds Cu $_2$ ZnSnS $_4$ (CZTS) and Cu $_2$ ZnSnSe $_4$ (CZTSe) as efficient solar cell absorber materials is dependent on the complex behavior of the large variety of intrinsic lattice defects. In this paper, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::68d7849e8031344a529c998378cb43bf
https://doi.org/10.1109/jphotov.2015.2430015
https://doi.org/10.1109/jphotov.2015.2430015