A first-principles study on the phase stability and physical properties of a B-site ordered Nd₂CrFeO₆ double perovskite

Abstract

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

Stable antiferromagnetism and semiconducting-to-metal transition in ALaCuOsO6 (A = Ba and Sr): strain modulations

“…As both J have positive values, the AFM coupling between Cu and Os via oxygen is confirmed as explained in ref. 32. Hence, the T N of doped motifs has been examined using the mean-field approximation as 33 Thus, the calculated T N is 30 and 60 K for Ba- and Sr-doped structures, which are close to the experimentally observed values of 25 and 50 K, respectively.…”

“…As both J have positive values, the AFM coupling between Cu and Os via oxygen is confirmed as explained in ref. 32. Hence, the T N of doped motifs has been examined using the mean-field approximation as 33…”

Insulator-to-metal transition, magnetic anisotropy, and improved TC in a ferrimagnetic La2CoIrO6: strain influence

“…So both J values have a “+” sign which endorses the AFM interaction between Co and Ir as discussed in ref. 51. Finally, the mean-field theory is used to estimate the T C as: 52 Using J 1 / J 2 and S 1 / S 2 values in the above equation, it is established that T C is 104 K which is close to the experimentally determined values of 94 K 53 and 97 K. 31…”

“…So both J values have a ''+'' sign which endorses the AFM interaction between Co and Ir as discussed in ref. 51. Finally, the mean-field theory is used to estimate the T C as: 52…”

Evolution of the valence state of Ru metal ions in correlation with the structural and electronic properties of double perovskite ruthenates; A2SmRuO6 (where A = Ba & Sr)

“…It is important to mention here that the experimental band gaps of the synthesized materials depend on many factors e.g., synthesis conditions, particle sizes, presence of vacancies, etc. 36 However, the value of electronic band gap is underestimated by the DFT + GGA calculations for systems with strong electron-electron correlation such as double perovskites. This is due to the reason that DFT is not sufficient to give precise information of band gap in these correlated systems.…”