Abstract
We present results on the first principle study of the elastic constants and the phonon dispersion of EuFe2As2 at zero pressure. The ground-state energy calculations were performed within Density Functional Theory (DFT) and the generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The projector augmented-wave (PAW) pseudopotentials were used in our calculation. The open source code QUANTUM ESPRESSSO was used with its pseudopotential database. The study on the elastic constants at zero pressure was a clear indication that the compound is mechanically stable, and the phonon dispersion study also indicated that the compound is dynamically stable. The elastic constants and mechanical properties also led to the conclusion that the compound is ductile and anisotropic.
Highlights
Iron pnictides belong to the “122” family of compounds and have in studies of the recent past shown to exhibit high temperature superconductivity [1,2,3,4]. ese are basically type II superconductors and they consist of iron arsenide layers
E iron pnictide compounds are unique because their phase transition to superconductivity and magnetic properties are connected to structural properties and conceal the key to comprehending the basic properties of these materials [6]
According to [7], EuFe2As2 experiences a phase transition from the tetragonal phase to orthorhombic phase at a pressure of 4.3 GPa, which is maintained until a pressure of 11 GPa where it transits to a collapsed tetragonal phase. is pressure is maintained up to around 35 GPa. e conductivity of iron pnictides shows a highly anisotropic characteristic [8]
Summary
Iron pnictides belong to the “122” family of compounds and have in studies of the recent past shown to exhibit high temperature superconductivity [1,2,3,4]. ese are basically type II superconductors and they consist of iron arsenide layers. Iron pnictides belong to the “122” family of compounds and have in studies of the recent past shown to exhibit high temperature superconductivity [1,2,3,4].
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