Understanding Ferromagnetic Phase Stability, Electronic and Transport Properties of BaPaO3 and BaNpO3 from Ab-Initio Calculations

Abstract

An extensive study of rare-earth perovskite BaPaO 3 and BaNpO 3 has been performed by first-principles tactics based on density functional theory (DFT), because the delocalized f-electrons play an important role in the band structure formation, to reveal their impact on the overall physical and chemical properties; it has turned out to be an interesting theme. Along with critical radii and thermoelectric properties, two different theories are employed to calculate the structural properties. The DFT and empirically calculated lattice constants are in rational accord with the experimental results. The critical radius calculations show that the BaPaO 3 lattice has a smaller oxygen migration activation energy than the BaNpO 3 . In addition, we discuss the band profile and magnetic moments for these materials, which demonstrate the half-metallic ferromagnetism with a direct energy gap of 3.91 eV for BaPaO 3 and an indirect gap of 3.79 eV for BaNpO 3 . More interestingly, the integral magnetic moments are in accordance with the Slater-Pauling rule.

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

“…For most of the surveyed rare-earth materials, typically f- electron-based, such as SrMnO 3 34 , GdMn (Tb)O 3 35 , Sr 2 HoNbO 6 36 , Sr 2 ReEuO 6 37 , the optimum thermoelectric output, as decided by the figure of merit ( Z T), has been revealed. Likewise, phenomenal seeback coefficient and power factor values have been captured for many other f- electron-based materials (XVO 3 (X = Rb, K, Na) 38 , Ba 2 MgMO 6 (M = Np, U) 39 , BaBkO 3 22 , BaREO 3 23 , Ba 2 MUO 6 (M = Co, Fe) 29 ). All of these literature findings emphasize the significance of f -electron-based materials being well suited for thermoelectric technology.…”

“…Among all, perovskite oxides with ABO 3 structural arrangements, notably f -electron-based, have been widely acknowledged for unveiling the half-metallic character as a consequence of the interactions of localised f -electronic states at the Fermi level, resulting in an intriguing electronic profile with strong spin polarisation, significant magnetism, and high phase transition temperature, posing better advancements in sophisticated spintronics. They also demonstrate other unrivalled features like ferroelectricity, superconductivity, ion conductivity, piezoelectricity, and incredible magnetoresistance 22 , 23 . Recently, Khandy et al and Dar et al investigated a series of materials from the perspective of an f -electron system (BaNpO 3 24 , BaPuO 3 25 , and SrPuO 3 26 ), and they came up with the conclusion that these compounds have a decisively half-metallic nature.…”

DFT Analysis of Mechanical and Dynamic Properties of CuBe

“…The melting temperature (Tm) of this material was determined using the elastic constant (C11) by the following Equation ( 17) [45][46][47]. The calculated value is given in…”

Predicting the electronic structure, magnetism, and transport properties of new Co-based Heusler alloys

“…To achieve this, density functional theory (DFT) has proven to be a handy tool for the researchers worldwide. [4][5][6][7] Heusler alloys have long been in demand for their interesting physical properties like half-metallicity, 8 high spin polarization at Fermi level, 9 ferromagnetism and large curie temperatures, 10 thermoelectric performance, 11 etc. With such spell-bound properties, they have emerged as a new class of smart materials.…”