Zobrazeno 1 - 10
of 213
pro vyhledávání: '"Wills, J M"'
Autor:
Björnson, K., Wills, J. M., Alouani, M., Grånäs, O., Thunström, P., Ong, Chin Shen, Eriksson, O.
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The essential step
Externí odkaz:
http://arxiv.org/abs/2102.04719
Autor:
Joyce, J. J., Graham, K. S., Zhu, J. -X., Lander, G. H., Choi, H., Durakiewicz, T., Wills, J. M., Tobash, P. H., Bauer, E. D., Mitchell, J. N.
The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple theoretica
Externí odkaz:
http://arxiv.org/abs/1905.01732
Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties, which are ind
Externí odkaz:
http://arxiv.org/abs/1501.06252
Publikováno v:
Nat. Commun. 4, 2644 (2013)
An understanding of the phase diagram of elemental plutonium (Pu) must include both the effects of the strong directional bonding and the high density of states of the Pu 5f electrons, as well as how that bonding weakens under the influence of strong
Externí odkaz:
http://arxiv.org/abs/1311.5251
Autor:
Grånäs, O., Di Marco, I., Thunström, P., Nordström, L, Eriksson, O., Björkman, T., Wills, J. M.
Publikováno v:
Computational Materials Science 55, 295 (2012)
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO). Computatio
Externí odkaz:
http://arxiv.org/abs/1110.2606
Autor:
Zhu, Jian-Xin, Tobash, P. H., Bauer, E. D., Ronning, F., Scott, B. L., Haule, K., Kotliar, G., Albers, R. C., Wills, J. M.
Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in PuCoIn5. In the framework of density functional theory (DFT) with
Externí odkaz:
http://arxiv.org/abs/1106.4314
Autor:
Zhu, Jian-Xin, McMahan, A. K., Jones, M. D., Durakiewicz, T., Joyce, J. J., Wills, J. M., Albers, R. C.
By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of $\delta$-plutonium with varying $5f$ occupancy. The LDA Hamiltonian is extracted from a tight-bi
Externí odkaz:
http://arxiv.org/abs/0705.1354
Publikováno v:
Physical Review B 72 (2005) 045135 (9 pages)
Heat capacity measurements of the delta-phase stabilized alloy Pu-Al suggest that strong electron-phonon coupling is required to explain the moderate renormalization of the electronic density of states near the Fermi energy. We calculate the heat cap
Externí odkaz:
http://arxiv.org/abs/cond-mat/0505620
We propose using an equation-of-motion approach as an impurity solver for dynamical mean field theory. As an illustration of this technique, we consider a finite-$U$ Hubbard model defined on the Bethe lattice with infinite connectivity at arbitrary f
Externí odkaz:
http://arxiv.org/abs/cond-mat/0409215
Autor:
Joyce, J. J., Wills, J. M., Durakiewicz, T., Butterfield, M. T., Guziewicz, E., Sarrao, J. L., Morales, L. A., Arko, A. J., Eriksson, O.
The electronic structure of the first Pu based superconductor PuCoGa5 is explored using photoelectron spectroscopy and a novel theoretical scheme. Exceptional agreement between calculation and experiment defines a path forward for understanding elect
Externí odkaz:
http://arxiv.org/abs/cond-mat/0310218