Project Acronym: STEM-2Title: First-principles studies on emerging materialsAffiliation: national technical university of athensPi: Tsetseris LeonidasResearch Field: chemical sciences and materials
Ab initio study on structural and electronic properties of ReOFeAs (Re: La, Sm, Nd, Ce, Gd) under hydrostatic pressure
by Eleftheria Gkogkosi
Abstract:
This study employs density-functional theory (DFT) to probe the effect of external pressure on the pristine ReOFeAs (Re: La, Sm, Nd, Ce, Gd). As-Fe-As angle depends non-linearly on pressure. In addition, As-Fe-As angle and As-distance from Fe-layer in SmOFeAs and NdOFeAs obtain a configuration met in unconventional superconductors at around 10 GPa. Last, the structural variations coincide with changes in the electronic density of states which stem from the Re-4f and Fe-3d orbitals.
Reference:
Ab initio study on structural and electronic properties of ReOFeAs (Re: La, Sm, Nd, Ce, Gd) under hydrostatic pressure (Eleftheria Gkogkosi), In Journal of Physics Communications, IOP Publishing, volume 3, 2019.
Bibtex Entry:
@article{Gkogkosi_2019,
doi = {10.1088/2399-6528/aaff06},
url = {https://doi.org/10.1088%2F2399-6528%2Faaff06},
year = {2019},
bibyear = {2019},
month = {jan},
publisher = {{IOP} Publishing},
volume = {3},
number = {1},
pages = {015013},
author = {Eleftheria Gkogkosi},
title = {Ab initio study on structural and electronic properties of {ReOFeAs} (Re: La, Sm, Nd, Ce, Gd) under hydrostatic pressure},
journal = {Journal of Physics Communications},
abstract = {This study employs density-functional theory (DFT) to probe the effect of external pressure on the pristine ReOFeAs (Re: La, Sm, Nd, Ce, Gd). As-Fe-As angle depends non-linearly on pressure. In addition, As-Fe-As angle and As-distance from Fe-layer in SmOFeAs and NdOFeAs obtain a configuration met in unconventional superconductors at around 10 GPa. Last, the structural variations coincide with changes in the electronic density of states which stem from the Re-4f and Fe-3d orbitals.},
}