Structural and electronic properties of double perovskite ruthenates; A2GdRuO6 (where A = Ba, Sr)

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)

“…The values of fractional coordinates in this study are in line with the data of the recent literature (see Table 2). 6,30 The existence of ( 121) and (130) peaks in Fig. 1(b) reveals the splitting of the XRD peak, which was further demonstrated in Fig.…”

“…The structural parameters are in agreement with the predicted values and consistent with the reported results for similar compounds. 30,35…”

“…The structural parameters are in agreement with the predicted values and consistent with the reported results for similar compounds. 30,35 The spin-polarized total density of states (TDOS) and partial density of states (PDOS) for the BSRO and SSRO compounds have been performed using GGA and GGA+U approximations. The calculated total density of states DOS for spin up (m) and spin down (k) electrons are plotted in Fig.…”

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba2RERuO6 (RE = Dy, Tm)

“…[ 29 ] To improve the description of the Ru‐5 d and Dy/Tm‐4 f states, the onsite corrections for static correlation effects are considered by using the Hubbard parameter ( U ) approach, denoted as DFT + U . [ 30 ] The Coulomb interaction parameters U are chosen as follows: for Dy, U = 7.02 eV; [ 6 ] for Tm, U = 3.8 eV; [ 31 ] for Ru, U = 5.0 eV [ 23 ] in accordance with works on similar systems. The 6 s 2 , 4 f 10 6 s 2 , 4 f 13 6 s 2 , 4 d 7 5 s 1 , and 2 s 2 2 p 4 were considered as valence states for Ba, Dy, Tm, Ru, and O atoms, respectively.…”

“…[ 22 ] Usually, in Ba 2 RERuO 6 , Ru cation shows 5+ oxidation state while RE cation arranges itself in 3+ oxidation state. [ 23 ]…”