青岛科技大学主页平台管理系统赵梅--中文主页-- First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe2Te2

赵梅

教师拼音名称：zhaomei

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First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe2Te2

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摘要：The electronic structure and magnetic properties of Fe2Te2 are studied by first-principles calculations. The ground state for Fe2Te2 is bi-collinear antiferromagnetic order with Fe magnetic moment (similar to 2.5 mu(B)). When hydrostatic and uniaxial pressure (P(hy )or P-C) increased, the density of states at the Fermi-level N(E-F) and the hybrid bandwidth (HBW) of Fe-3d and Te-5p near the Fermi-level both increased slightly accompanied by the decreasing of Fe magnetic moment M-Fe(mu(B)). However, compared with 122 type iron-based materials, no significant changes in the band structure, density of states and M-Fe were observed when the physical pressure increased. Fe2Te2 is not sensitive to the changes of pressure and it is difficult to induce its superconductivity only by applying its physical pressure.

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