Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO [X = Cs, Ba; An = Np, Np]: GGA, GGA+U and GGA+U+mBJ investigations.

First-principles density functional theory (DFT)-based calculations were performed to investigate the structural, magnetic, electronic, optical and mechanical properties of two actinide perovskite oxides XAnO, where [X = Cs, Ba; An = Np, Np]. Wien2k software is utilized with GGA, GGA + U and GGA + U + mBJ potentials. The unit cell volumes for cubic (Pm-3m) structure of XAnO are optimized to achieve the ground state energy and equilibrium parameters.

Consequences of Tuning Rare-Earth RE-Site and Exchange-Correlation Energy on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO for Spintronics and Optoelectronics Applications.

Both rare-earth SmMnO and EuMnO compounds that belong to transition-metal-based manganite perovskites REMnO have been studied deeply in this paper. The structural, elastic, optoelectronic, magnetic, mechanical, and thermoelectronic properties of cubic SmMnO and EuMnO compounds have been computed using the full-potential linearized augmented plane-wave (FP-APLW) method in the frame of density functional theory (DFT). To compute the ground-state energy, the effect of exchange-correlation potential was treated via the application of generalized gradient approximation within Perdew, Burke, and Ernzerhof (PBE-GGA) plus its corrected method (GGA + ).

Thermal, electro-magnetic and thermoelectric investigation of CoNb Ti Sn (x = 0, 0.75, 0.5, 1) half-Heusler alloy.

In this work, structural, thermal, electro-magnetic and thermoelectric attributes of CoNb Ti Sn (x  =  0, 0.75, 0.5, 0.