The effect of oxygen vacancy on the half-metallic nature of double perovskite Sr2FeMoO6: A theoretical study

The Role of the Fe/Mo Cations Ordering Degree and Oxygen Non‐Stoichiometry on the Formation of the Crystalline and Magnetic Structure of Sr2FeMoO6−δ

“…In its turn, the N ( E ) value depends on the oxygen concentration (6– δ ) and ordering of both antisite Mo Fe , Fe Mo defects, and oxygen vacancies in the SFMO structure . However, the functional dependence δ = f([Mo Fe ], [Fe Mo ]) is not unique and is determined by the variation dynamics of both the oxygen nonstoichiometry and antisite defect concentration as a function of the SFMO synthesis regime (temperature T , duration t , and partial oxygen pressure р (О 2 )), because one and the same δ value can be obtained for different [Mo Fe ], [Fe Mo ] values, and vice versa . This circumstance leads to a situation in which several publications report different magnetic and electrical transport properties of SFMO samples prepared by similar methods .…”

Structural and electromagnetic properties driven by oxygen vacancy in Sr2FeMoO6−δ double perovskite

“…Moreover, the residual paramagnetic moment for B compound is higher than that of A compound. Based on the results of density-functional calculations, the oxygen vacancy weakens the hybridization interaction between oxygen and transitional metals [15], consequently the double-exchange interaction between FeeOeMoeOeFe is weakened and T C of our compound decreases accordingly. Therefore, besides ASD, oxygen vacancy is another important source for the lower T C of Sr 2 FeMoO 6Àd compounds.…”

“…On the one hand, anti-site defect enhances the scattering of spin-polarized conduction electrons by charge defects, thus the electron-transfer ability between FeeOeMoeOeFe is reduced, and the resistivity of the compound is enhanced. On the other hand, based on the results of theoretical study [15], the formation of oxygen vacancy make the number of electron transferred from Fe and Mo to O atoms reduce, thus the hopping integration of electron between FeeOeMoeOeFe reduces, and the resistivity of the compound increases accordingly. In our case, the concentration of anti-site defect and oxygen vacancy for B compound is higher than that of A compound, which increases the resistivity of B compound and strengthens its semiconducting property, the T SeM increases accordingly.…”

“…The preparing process of Sr 2 FeMoO 6 was held at~1160 C with H 2 /Ar flow, such reductive treatment at high temperature provides large possibilities for the removal of oxygen. Recent years, a few theoretical works, such as density-functional calculations [15], firstprinciple study [16] and Monte Carlo simulation [17], study the role of oxygen vacancy in the physical property of Sr 2 FeMoO 6 . However, from experimental point of view, the effect of oxygen vacancy is investigated scarcely, although Kirchsisen et al discussed the point defect and magnetoresistance of Sr 2 FeMoO 6Àd by thermogravimetric analysis [18].…”

Challenges in Sr2FeMoO6−δ Thin Film Deposition

“…They yield a diminution of half‐metallic character by Fe Mo antisite defects and Mo vacancies, that is, in Fe‐rich SFMO films, as well as by Fe Mo + Mo Fe pairs . According to other first‐principle calculations, the half‐metallic characters are maintained for SFMO containing Fe Mo and Fe vacancies (i.e., in Mo‐rich films), oxygen vacancies, or Sr vacancies . This illustrates that SFMO is a material that is very sensitive to Fe‐excess, but less sensitive to oxygen‐ and Sr‐deficit.…”