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<strong>First-principles investigation of electronic and magnetic propertiess of double perovskites A<sub>2</sub>NRuO<sub>6</sub> (A<sub>2</sub> = Ba<sub>2</sub>, BaLa; N = V, Cr, Fe)</strong>

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Title Statement <strong>First-principles investigation of electronic and magnetic propertiess of double perovskites A<sub>2</sub>NRuO<sub>6</sub> (A<sub>2</sub> = Ba<sub>2</sub>, BaLa; N = V, Cr, Fe)</strong>
 
Added Entry - Uncontrolled Name Hasab-Elkhalig, Mohamed Musa; Qassim University
None
 
Uncontrolled Index Term solid state physics; materials science
Magnetic materials; Perovskites; Electronic properties; DFT; GGA+U schemes.
 
Summary, etc. The electronic and magnetic properties of double perovskites A<sub>2</sub>NRuO<sub>6</sub> (A<sub>2</sub> = Ba<sub>2</sub>, BaLa; N = V, Cr, Fe) have been investigated using the first-principles density-functional theory (DFT) within the generalized gradient approximation (GGA) and GGA+U schemes. All compounds of (A<sub>2</sub> = Ba<sup>2+</sup>) and doped (A<sub>2</sub> = Ba<sup>2+</sup>La<sup>3+</sup>) crystallize in a cubic structure with (Fm-3m) space group. The GGA results of (A<sub>2</sub> = Ba<sup>2+</sup>) predict half-metallic (HM), semiconductor and metallic character when (N = V, Cr, Fe), respectively which are completely stabilize at the HM nature within (A<sub>2</sub> = Ba<sup>2+</sup>La<sup>3+</sup>) compounds. By including the exchange-correlation energy in GGA+U scheme, all compounds show a HM property, except for Ba<sub>2</sub>FeRuO<sub>6</sub> which appears as an insulating material. In addition, GGGA and GGA+U calculations of spin magnetic moments suggest a ferrimagnetic (FI) character for A<sub>2</sub>NRuO<sub>6</sub> (N = V and Cr), switch to a ferromagnetic (FM) nature when N = Fe. It is found that the two ions of N<sup>3+</sup>– Ru<sup>5+</sup> (A<sub>2</sub> = Ba<sub>2</sub>) and N<sup>3+</sup>– Ru<sup>4+</sup> (A<sub>2</sub> = BaLa) are governed by the antiferromagnetic interactions N<sup>3+</sup> (3d)–O<sup>2–</sup> (2p)–Ru<sup>5+</sup>∕ Ru<sup>4+</sup> (4d) in high∕ low spin magnetic moments states.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2020-04-26 11:31:00
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/23344
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 58, ##issue.no## 2 (2020): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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