First-principle calculate the temperature-dependent electronic transition mechanism of V (Nb or Ta)

• 作 者: Hai-long Li Liang Bian Ai-ming Chang Lei Wang
• 机 构: TheXinjiangTechnicalInstituteofPhysics&Chemistry·CAS,Urumqi,830011
• 出 处: 甘新两省区物理学会2016年联合学术年会
• 发表日期: 2016年8期
• 关键词: BiFeO3 2D-CA DFT electronic transition mechanism

　　The Bismuth ferrite (BiFeO3,BFO) as the multiferroic material,having the high magnetic and electronic transition temperatures: ferroelectric TN (Néel temperature) ~643 K and anti-ferromagnetic TC (Currie temperature)~1103 K.Previously reported that the ferroelectric property of BFO as a function of temperature is ascribed to the electronic interactions between localized and delocalized Fe3+-O2-states over a wide range of temperature from the TN to TC.