Ab initio study of magnetoelectricity in Fe/BaTiO3: the effects of n-doped perovskite interfaces.
نویسندگان
چکیده
On the basis of ab initio calculations we study the interfacial magnetoelectric effect in a prototypical biferroic Fe(L)/XO2/BaO/BaTiO3(001) (X = Ti, V, Co), with an Fe thickness L ≤ 2 monolayers. We anticipate that the use of the n-type perovskite termination instead of nominally neutral TiO2 may enhance magnetoelectricity in the system when its magnetization is robustly changed by substrate-polarization reversal.
منابع مشابه
Effect of quantum fluctuations on structural phase transitions in SrTiO
Using path-integral Monte Carlo simulations and an ab initio effective Hamiltonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovskite compounds SrTiO3 and BaTiO3 . We find quantum fluctuations affect ferroelectric ~FE! transitions more strongly than antiferrodistortive ~AFD! ones, even though the effective mass of a single FE local mode is larg...
متن کاملEffect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3.
Using path-integral Monte Carol simulations and an ab initio effective Hamil-tonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovskite compounds SrTiO 3 and BaTiO 3. We find quantum fluctuations affect ferroelectric (FE) transitions more strongly than antiferrodistortive (AFD) ones, even though the effective mass of a single FE local mode is la...
متن کاملAb initio study of the Surface Passivation influence on electronic and optical Properties of (001) SbNSr3 anti-perovskite Surface
In this research, the electronic and optical properties of the (001) surface of SbNSr3 with SbSr and NSr2 terminations and surface passivation impact on electronic properties were investigated. The calculations were done within density functional theory and using pseudo-potential method. HSE hybrid functional was used for exchange correlation potential. The surface calculations were performed t...
متن کاملMicrosolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)
In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilizat...
متن کاملHigh efficient Perovskite solar cells base on Niobium Doped TiO2 as a Buffer Layer
Here, the effect of lightly Niobium doped TiO2 layer on the performance of perovskite solar cells has been studied by using solar cell capacitance simulator (SCAPS). N addition, the effects of Niobium concentration, buffer film thickness and operating temperature on the performance of the perovskite solar cell are investigated. For doping level of 3.0 mol% into the TiO2 layer, cell efficiency o...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of physics. Condensed matter : an Institute of Physics journal
دوره 23 45 شماره
صفحات -
تاریخ انتشار 2011