First Principles Investigation of the Magnetic, Magnetoelectric, and Optical Properties of Double Perovskites Containing
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DISORDER, AND PHASE TRANSITION IN CONDENSED SYSTEM
First Principles Investigation of the Magnetic, Magnetoelectric, and Optical Properties of Double Perovskites Containing Ions of Transition Metals LaPbTSbO6 (T = Fe, Co, Ni) V. S. Zhandun* and V. I. Zinenko Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/38, Krasnoyarsk, 660036 Russia *e-mail: [email protected] Received August 23, 2017
Abstract—Within the first principles approach implemented in the VASP package, a correlation between magnetic, electronic, polarization, and optical properties, on the one hand, and the structural ordering of cations, on the other hand, is investigated in double perovskites LaPbTSbO6 (T = Fe, Co, Ni). Two types of cation ordering are considered: simultaneous layered (LL) and checkerboard (RR) ordering of both cations. These two types of ordering are chosen due to their significance; namely, the ordering RR is one of the most implementable types of cation ordering in double perovskites, and compounds with layered ordering can be considered as a heterostructure consisting of periodically alternating metal–nonmagnetic metal layers, which is of interest for experimental synthesis and investigation. It is found that the type of cation ordering in compounds with T = Fe and Ni radically changes the magnetic and/or electronic properties of the compound. Moreover, it is found that low-symmetry stable phases are polar for both types of cation ordering, and the values of spontaneous polarization are evaluated. DOI: 10.1134/S106377611712010X
1. INTRODUCTION Modern progress in the growth technology of bulk crystals and thin films has led to growing interest in the search for and development of new advanced materials. One of directions is the search for new materials with appropriate magnetic, optical, and magnetoelectric properties. One of the most advanced materials with suitable properties is perovskite-like compounds, in particular, double perovskites AABB'O6. Compounds with perovskite structure belong to the class of functional materials due to the wide variety of physical properties that they can possess depending on their composition and structure. The investigation of electronic, magnetic, ferroelectric, and magnetoelectric properties of such compounds is of significant experimental and theoretical scientific interest [1–5]. Of great interest are, in particular, double perovskites with magnetic ions in the A and/or B positions [6–10], since they may exhibit new magnetic and magnetoelectric properties compared with compounds with simple perovskite structure. Various types of cation ordering may lead to a change in the properties of these compounds. The most common type of ordering is the ordering of B and B' cations in the structure of NaCl (checkerboard ordering of cations). However, simultaneous ordering of cations A and A' and B and B' may lead to new functional properties [11]. Moreover,
simultaneous ordering of A and B cations is interesting from the viewpoint of searching for new heteros
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