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Chin. Phys. B, 2009, Vol. 18(4): 1574-1577    DOI: 10.1088/1674-1056/18/4/047
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Ab initio study on phase transition and magnetism of BiFeO3 under pressure

Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民)
School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
Abstract  In this paper the first-principles calculations within local spin density approximation (LSDA)+U show that BiFeO3 experiences a mixed phase state with P4mm structure being the intermediate phase before the pressure of phase transition is reached. The critical pressure for the insulator--metal transition (IMT) is found to be about 50 GPa. A pressure induced crossover of high-spin states and low-spin states is observed close to the IMT pressure in R3c structure. The LSDA+U calculations account well for the mechanism of the IMT and crossover of spin states predicted in recent experiment (Ref.[1]).
Keywords:  density functional theory      phase transition      BiFeO3  
Received:  15 October 2008      Revised:  10 November 2008      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  75.30.Kz (Magnetic phase boundaries (including classical and quantum magnetic transitions, metamagnetism, etc.))  
  77.80.-e (Ferroelectricity and antiferroelectricity)  
  71.30.+h (Metal-insulator transitions and other electronic transitions)  
  61.66.Fn (Inorganic compounds)  
  75.30.Cr (Saturation moments and magnetic susceptibilities)  

Cite this article: 

Feng Hong-Jian(冯宏剑) and Liu Fa-Min(刘发民) Ab initio study on phase transition and magnetism of BiFeO3 under pressure 2009 Chin. Phys. B 18 1574

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