Published January 1, 2019 | Version v1
Journal article Metadata-only

Ab initio study on structural and electronic properties of ReOFeAs (Re: La, Sm, Nd, Ce, Gd) under hydrostatic pressure

Creators

  • 1. Department of Physics, National Technical University of Athens, GR-15780 Athens (Greece)

Description

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. (paper)

Availability note (English)

Available from http://dx.doi.org/10.1088/2399-6528/aaff06

Additional details

Identifiers

DOI
10.1088/2399-6528/aaff06;

Publishing Information

Journal Title
Journal of Physics Communications
Journal Volume
3
Journal Issue
1
Journal Page Range
[10 p.]
ISSN
2399-6528

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
52020972
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
ARSENIC; CESIUM; CONFIGURATION; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; GADOLINIUM; HYDROSTATICS; IRON; LANTHANUM; LAYERS; NEODYMIUM; NONLINEAR PROBLEMS; PRESSURE RANGE GIGA PA; SAMARIUM; SUPERCONDUCTORS
Descriptors DEC
ALKALI METALS; CALCULATION METHODS; ELEMENTS; METALS; PRESSURE RANGE; RARE EARTHS; SEMIMETALS; TRANSITION ELEMENTS; VARIATIONAL METHODS