Modern Physics Letters B 1850164 (7 pages) c  World Scientific Publishing Company DOI: 10.1142/S0217984918501646 Electronic and magnetic properties of BaUO 3 by modified Becke–Johnson (mBJ) functional Ghulam Mustafa * , Najm ul Aarifeen † , Ahmad Afaq † and Muhammad Asif ‡ * Govt. Islamia College, Kasur Punjab, Pakistan † Centre of Excellence in Solid State Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590, Pakistan ‡ Department of Physics, COMSATS Institute of Information Technology, Lahore, Pakistan Received 31 January 2018 Revised 14 March 2018 Accepted 19 March 2018 Published 2 May 2018 First-principle calculations have been performed to study the structural, electronic and magnetic properties of BaUO 3 in cubic perovskite. The lattice parameter, bulk modulus, bond length, band structures, density of states, and magnetic moments are evaluated using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method in Wien2k- code with GGA as exchange and correlation functional and mBJ functional is used to improve the results along with GGA+U to review magnetic properties. It is found that our calculated structural parameters are in good agreement with experimental results and other work at ambient pressure. The density of states results for spin up and spin down channels show that BaUO 3 is an half ferromagnetic material, so we may use this material to make high-performance spintronics devices. Keywords : Perovskites; structural properties; magnetic properties; Wien2k-code. 1. Introduction The importance of perovskites lies in their fascinating properties like ferroelec- tricity, high thermoelectric power, colossal magneto-resistance, superconductivity, spin-dependent transport, etc. These materials are found to be very useful candi- dates in optoelectronic and spintronics devices. 1 The atomic arrangement in the perovskite materials was first found in CaTiO 3 with general formula of ABO 3 . 2 In the cubic form of BaUO 3 , Ba is located at (0, 0, 0) position, U at (0.5, 0.5, 0.5) position and O at (0, 0.5, 0.5), (0.5, 0, 0.5), (0.5, 0.5, 0) positions where Uranium ion is coordinated octahedrally with six oxygen ions (UO 6 ). 3 In the nuclear science, it is known that gray oxide phase with the perovskite structure of (Ba, Sr) (U, Pu, Zr, RE, Mo)O 3 (RE: rare earth elements) is formed 1850164-1 Mod. Phys. Lett. B Downloaded from www.worldscientific.com by NATIONAL UNIVERSITY OF SINGAPORE on 05/05/18. For personal use only.