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25 papers · 1 filter
Possible routes for synthesis of new boron-rich Fe-B and Fe(1-x)Cr(x)B4 compounds
A. F. Bialon, T. Hammerschmidt, R. Drautz +3
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that t…
New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
A. N. Kolmogorov, S. Shah, E. R. Margine +3
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches.…
Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
A. Bil, B. Kolb, R. Atkinson +3
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive in…
Study of diffuse scattering under hydrostatic pressure in PbMg1/3Nb2/3O3
G -M Rotaru, B Padmanabhan, S N Gvasaliya +5
We report measurements of the evolution of the diffuse scattering in a single crystal PbMg1/3Nb2/3O3 as a function of hydrostatic pressure. Upon applying pressure the diffuse scatt…
First-Principles Study of Electron Linewidths in Graphene
Cheol-Hwan Park, Feliciano Giustino, Catalin D. Spataru +2
We present first-principles calculations of the linewidths of low-energy quasiparticles in n-doped graphene arising from both the electron-electron and the electron-phonon interact…
Soft Modes and Relaxor Ferroelectrics
R. A. Cowley, S. N. Gvasaliya, B. Roessli
Relaxor ferroelectrics are difficult to study and understand. The experiment shows that at low energy scattering there is an acoustic mode, an optic mode, dynamic quasi-elastic sca…