TY - JOUR
T1 - First-principles study of rare-earth-doped superconducting CaFe 2As 2
AU - Sanna, A.
AU - Profeta, G.
AU - Massidda, S.
AU - Gross, E. K.U.
PY - 2012/7/9
Y1 - 2012/7/9
N2 - We report a systematic and ab initio electronic structure calculation of Ca 0.75M 0.25Fe 2As 2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe 2As 2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.
AB - We report a systematic and ab initio electronic structure calculation of Ca 0.75M 0.25Fe 2As 2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe 2As 2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.
UR - http://www.scopus.com/inward/record.url?scp=84863639487&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.86.014507
DO - 10.1103/PhysRevB.86.014507
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AN - SCOPUS:84863639487
SN - 1098-0121
VL - 86
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 1
M1 - 014507
ER -