First-principles studies of the effect of oxygen vacancies on the electronic structure and linear optical response of multiferroic BiFeO3

Sheng Ju; Tian-Yi Cai
December 2009
Applied Physics Letters;12/7/2009, Vol. 95 Issue 23, p231906
Academic Journal
Oxygen vacancies (OVs) have a significant influence on the carrier mobility and optical conductivity in transition metal oxides. In this letter, using density-functional theory, we investigate the effect of OVs on the optical response in multiferroic BiFeO3. Within the generalized gradient approximation plus the on-site Coulomb repulsion, we show that the absorption edge shifts to lower energy with the increase of OV concentration, while the location of the main absorption peak does not change. The agreement between theoretical calculations and experimental measurements of the dielectric function is greatly improved when OVs are considered.


Related Articles

  • Bond- versus site-centred ordering and possible ferroelectricity in manganites. EFREMOV, DMITRY V.; VAN DEN BRINK, JEROEN; KHOMSKII, DANIEL I. // Nature Materials;Dec2004, Vol. 3 Issue 12, p853 

    Transition metal oxides with a perovskite-type structure constitute a large group of compounds with interesting properties. Among them are materials such as the prototypical ferroelectric system BaTiO3, colossal magnetoresistance manganites and the high-Tc superconductors. Hundreds of these...

  • Chemical Pressure Effects On Tc In Double Perovskite Oxides A2FeMoO6 (A = Ba, Sr). Nandy, Ashis K.; Mahadevan, Priya; Sarma, D. D. // AIP Conference Proceedings;4/24/2008, Vol. 1003 Issue 1, p166 

    The effect of chemical pressure on the ferromagnetic transition temperature has been investigated in the double perovskite oxides Sr2FeMoO6 and Ba2FeMoO6 using first principle electronic structure calculations. While the Curie temperature is found to be larger by 50–100 K for Sr2FeMoO6...

  • Negative spin polarization in (La,Sr)CoO3 probed by a magnetic tunnel junction with (La,Sr)MnO3. Ishii, Y.; Yamada, H.; Sato, H.; Akoh, H.; Kawasaki, M.; Tokura, Y. // Applied Physics Letters;11/5/2007, Vol. 91 Issue 19, p192504 

    By using perovskite (La,Sr)MnO3 (LSMO)-based magnetic tunnel junctions with LaAlO3 barrier, we have experimentally revealed the spin state of (La,Sr)CoO3 (LSCO) that was employed as the counterelectrode of the junctions. Inverse tunnel magnetoresistance (TMR) up to -14% was observed at 10 K in...

  • The Intriguing Properties of Transition Metal Oxides. Hoch, Michael J. R. // AIP Conference Proceedings;2007, Vol. 909 Issue 1, p3 

    Since the discovery of high-temperature superconductivity in the cuprates twenty years ago, there has been a resurgence of interest in the transition metal oxides. Work on these systems has been driven both by the fascinating properties that these materials exhibit and by potential applications...

  • Electronic properties of nanocrystalline LaNiO3 and La0.5Sr0.5CoO3 conductive films grown on silicon substrates determined by infrared to ultraviolet reflectance spectra. Hu, Z. G.; Li, W. W.; Li, Y. W.; Zhu, M.; Zhu, Z. Q.; Chu, J. H. // Applied Physics Letters;6/1/2009, Vol. 94 Issue 22, p221104 

    Electronic band structures of nanostructured LaNiO3 (LNO) and La0.5Sr0.5CoO3 (LSCO) films have been investigated by near-normal incident optical reflectance at room temperature. Dielectric constants of the conductive films in the photon energy range of 0.47–6.5 eV have been extracted with...

  • Comparison of electronic structures of RuO2 and IrO2 nanorods investigated by x-ray absorption and scanning photoelectron microscopy. Tsai, H. M.; Babu, P. D.; Pao, C. W.; Chiou, J. W.; Jan, J. C.; Krishna Kumar, K. P.; Chien, F. Z.; Pong, W. F.; Tsai, M.-H.; Chen, C.-H.; Jang, L. Y.; Lee, J. F.; Chen, R. S.; Huang, Y. S.; Tsai, D. S. // Applied Physics Letters;1/22/2007, Vol. 90 Issue 4, p042108 

    Electronic structures of the nanorods of RuO2 and IrO2 metallic oxides were investigated by x-ray absorption near-edge structure (XANES) and scanning photoelectron microscopy (SPEM). O K-, Ru, and Ir L3-edge XANES results reveal that hybridization between O 2p and metal t2g orbitals is weaker in...

  • A Density-Functional Study of Oxygen Impurity Complexes in CdTe. Cheng, Wei; Liu, Lei; Yu, Peter Y.; Ma, Zhixun; Mao, Samuel S. // AIP Conference Proceedings;12/22/2011, Vol. 1399 Issue 1, p85 

    Using a first-principle density functional theory we have calculated the electronic and vibrational structures of two families of oxygen impurities in CdTe: an oxygen atom substituting for Te and an oxygen molecule (O2) located inside a Cd vacancy. The stretching mode frequency of the latter was...

  • Natural media with negative index of refraction: Perspectives of complex transition metal oxides (Review Article). Fertman, E. L.; Beznosov, A. B. // Low Temperature Physics;Jul2011, Vol. 37 Issue 7, p572 

    The capabilities of perovskite-like compounds with the effect of colossal magnetoresistance (CMR) and some other complex oxides to have a negative index of refraction (NIR) are considered. Physical properties of these compounds are also analyzed from the standpoint of designing tunable...

  • Strain Engineering of Octahedral Rotations and Physical Properties of SrRuO3 Films. Lu, Wenlai; Song, Wendong; Yang, Ping; Ding, Jun; Chow, Gan Moog; Chen, Jingsheng // Scientific Reports;5/29/2015, p10245 

    Strain engineering is an effective way to modify functional properties of thin films. Recently, the importance of octahedral rotations in pervoskite films has been recognized in discovering and designing new functional phases. Octahedral behavior of SrRuO3 film as a popular electrode in...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics