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First-principle Study of Pressure Effects on the Structural and Magnetic Phase Transitions and the Electronic Structure of AeFe2As2(Ae=Ba,Sr,Ca) Compounds
,
Ph.D. Dissertation
Sharif University of Technology
;
Akhavan, Mohammad
(Supervisor)
;
Hadipour, Hanif
(Co-Supervisor)
Abstract
The ternary 122-type AeFe2As2 (Ae=Ba,Sr,Ca) compounds are antiferromagnetic metals with the orthorhombic lattice structure at ambient pressure and low temperature. By applying mechanical pressure, structural, magnetic and superconducting transitions occur in these compounds. The isovalent doping of Ba with Sr and Ca elements induces chemical pressure and reduces the onset pressure of these transitions. The main purpose of this thesis is to investigate and compare the effects of mechanical and chemical pressures on the structural and magnetic phase transition in the 122 compounds. To achieve this purpose, we have done first-principle calculations for many properties such as the structural...