Zobrazeno 1 - 10
of 136
pro vyhledávání: '"Simak, S. I."'
Autor:
Hellman, Olle, Simak, S. I.
Theoretical calculations of sound-wave velocities of materials at extreme conditions are of great importance to various fields, in particular geophysics. For example, the seismic data on sound-wave propagation through the solid iron-rich Earth's inne
Externí odkaz:
http://arxiv.org/abs/1908.10927
Autor:
Sangiovanni, D. G., Klarbring, J., Smirnova, D., Skripnyak, N. V., Gambino, D., Mrovec, M., Simak, S. I., Abrikosov, I. A.
Publikováno v:
Phys. Rev. Lett. 123, 105501 (2019)
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and semi-empirica
Externí odkaz:
http://arxiv.org/abs/1906.09843
Publikováno v:
New J. Phys. 19, 073022 ( 2017 )
The electronic state and transport properties of hot dense iron are of the utmost importance to geophysics. Combining the density functional and dynamical mean field theories we study the impact of electron correlations on electrical and thermal resi
Externí odkaz:
http://arxiv.org/abs/1603.02287
Publikováno v:
Phys. Rev. B 92, 014202 (2015)
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this discrepancy is remo
Externí odkaz:
http://arxiv.org/abs/1508.07848
Publikováno v:
Phys. Rev. B 90, 024204 (2014)
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest a superato
Externí odkaz:
http://arxiv.org/abs/1508.07786
Publikováno v:
Phys. Rev. B 91, 245116 (2015)
We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical mean-field theory
Externí odkaz:
http://arxiv.org/abs/1410.0596
Publikováno v:
Phys. Rev. B 87, 115130 (2013)
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core conditions. We demo
Externí odkaz:
http://arxiv.org/abs/1204.3954
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher order - potent
Externí odkaz:
http://arxiv.org/abs/1103.5590
Autor:
Dubrovinskaia, N., Dubrovinsky, L., Zarechnaya, E. Yu., Filinchuk, Y., Chernyshov, D., Dmitriev, V., Mikhaylushkin, A. S., Abrikosov, I. A., Simak, S. I.
Oganov et al report a discovery of an ionic high-pressure /hitherto unknown phase of boron/. We show that this phase has been known since 1965, and it is a covalent material.
Comment: This manuscript was submitted to Nature (as Brief Communicati
Comment: This manuscript was submitted to Nature (as Brief Communicati
Externí odkaz:
http://arxiv.org/abs/0907.1900
Autor:
Rydberg, H., Dion, M., Jacobson, N., Schroder, E., Hyldgaard, P., Simak, S. I., Langreth, D. C., Lundqvist, B. I.
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M. Dion, Phy
Externí odkaz:
http://arxiv.org/abs/cond-mat/0306033