Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Daniel F. Urban"'
Publikováno v:
Metals, Vol 9, Iss 10, p 1096 (2019)
By computational high-throughput screening, the spontaneous magnetization M s , uniaxial magnetocrystalline anisotropy constant K 1 , anisotropy field H a , and maximum energy product ( B H ) max are estimated for ferromagnetic intermetallic phases w
Externí odkaz:
https://doaj.org/article/d469ac075467476c814fadfad3532f93
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
Publikováno v:
Advanced Engineering Materials. :2201864
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18b849bc3fa0c44f04a1c251d127b62e
https://doi.org/10.1002/adem.202201864
https://doi.org/10.1002/adem.202201864
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
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV-) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. We assess the stability and electro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e416005fe566292d8d8a1b2cce66cba
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
We present a density functional theory analysis of nitrogen-vacancy (NV) centers in diamond which are located in the vicinity of extended defects, namely intrinsic stacking faults (ISF), extrinsic stacking faults (ESF), and coherent twin boundaries (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::520f876abcb98b962a8b48f3a9ef1ff4
http://arxiv.org/abs/2009.08506
http://arxiv.org/abs/2009.08506
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
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material property data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd55d0adc0587c23861fb8d82b29aab7