Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 21, Issue 29, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/29/295902
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Funding
- Chinese National Science Foundation [50672031]
- Program for Changjiang Scholar and Innovative Research Team in University [IRT0625]
- PhD program foundation of the MOE of China [20070183003]
- Scientific and Technologic Research and Development program of Jilin Province, China [20060511]
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The structural stability, magnetic properties and electronic structure of tetragonal BiCoO3 under pressure have been studied by first-principles density functional calculations. The calculated results reveal that no tetragonal-to-cubic and ferroelectric-to-paraelectric phase transitions occur up to 30 GPa with a volume compression of about 25%. An electronic spin crossover transition of the Co3+ ion from the high-spin to nonmagnetic low-spin configuration (magnetic moment collapse) occurs at 4 GPa by about 4.87% volume compression, which is concomitant with a first-order isosymmetric transition and an insulator-to-semimetal transition. The metallization in BiCoO3 is driven by the spin-state transition at high pressure. Coexistence of the structural, spin-state and insulator-to-semimetal transitions implies that there is a strong coupling among the lattice, spin and charge degrees of freedom in BiCoO3.
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