Zobrazeno 1 - 10
of 214
pro vyhledávání: '"John M. Wills"'
Autor:
Stephan Eidenbenz, Alexander V. Balatsky, John M. Wills, Hasnain Hafiz, Hong Chul Choi, Abdullah Mueen, Jian-Xin Zhu, Arun Bansil, Towfiq Ahmed, Adnan Khair
Publikováno v:
npj Computational Materials, Vol 4, Iss 1, Pp 1-9 (2018)
Modeling of f-electron systems is challenging due to the complex interplay of the effects of spin–orbit coupling, electron–electron interactions, and the hybridization of the localized f-electrons with itinerant conduction electrons. This complex
Autor:
Olle Eriksson, John M. Wills, Oscar Grånäs, Mebarek Alouani, Kristofer Björnson, Patrik Thunström, Chin Shen Ong
Publikováno v:
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
J. Phys Chem C
J. Phys Chem C
We present a general method of constructing in situ pseodopotentials from first-principles, all-electron, and full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at low-temperature equilibrium volume. The ess
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::029ea7d2cf84b2baca6967425c9c552a
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-451588
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-451588
Publikováno v:
Physical Review B. 101
Electronic structure calculations based on density functional theory (DFT) give quantitatively accurate predictions of properties of most materials containing light elements. For heavy materials, and in particular for $f$-electron systems, DFT based
Publikováno v:
Scripta Materialia. 134:57-60
Using density functional theory, we explore various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energeticall
Autor:
John M. Wills, Ann E. Mattsson
Publikováno v:
International Journal of Quantum Chemistry. 116:834-846
Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the
Publikováno v:
Journal of Nuclear Materials. 532:152027
Previous experimental work has shown self-irradiation in Pu solids produces point defect populations that correlate with increases in local disorder, long-range structural changes, induced magnetic moments, and other thermo-physical property changes.
Publikováno v:
Physical Review Materials. 2
Density functional theory calculations elucidate crystallographic and electronic structural responses of the fcc delta phase of plutonium (\ensuremath{\delta}-Pu) to point defects. Discussed in this paper are responses that vary from a defect exhibit
Autor:
Natalia Dubrovinskaia, Konstantin Glazyrin, Leonid Pourovskii, Marcus Ekholm, Elena Bykova, Mikhail I. Katsnelson, Clemens Prescher, Vitali B. Prakapenka, Igor A. Abrikosov, Michael Hanfland, Hanns-Peter Liermann, John M. Wills, Leonid Dubrovinsky, Maxim Bykov, Qingguo Feng
Publikováno v:
Nature
Nature, 525, 7568, pp. 226-229
Nature, 525, 226-229
Nature, 525, 7568, pp. 226-229
Nature, 525, 226-229
Metallic osmium (Os) is one of the most exceptional elemental materials, having, at ambient pressure, the highest known density and one of the highest cohesive energies and melting temperatures. It is also very incompressible, but its high-pressure b