Abstract
The main objective of this work was to detail out how to obtain important parameters in the structural analysis of materials with perovskite structure in order to help beginning researchers in this area. In particular, a thorough comparative and investigative study of the effect of ionic radius on the structural properties of orthochromites RCrO3 (R = La, Gd, Y) were presented. It is observed that the b and c lattice parameters increased, whereas a lattice parameter decreased as the ionic radius increased. Consequently, an increase in the unit-cell volume and tolerance factor was observed. The angles and bond lengths increased with an increase in the ionic radius, albeit the inclination angle, as well as the rotation angle, tends to decrease. The distortion parameter suffered a fluctuation in its value according to the increasing ionic radius. Lastly, Williamson-Hall (W-H) analysis caused a decrement in the strain according to decreasing ionic radius.
Highlights
The orthochromites RCrO3 have attracted attention owing to their valuable multifunctional properties, for example, the coexistence of magnetism and ferroelectricity with great potential in a spintronic application (Jara, Carvalho, Júnior, Maia, & Santana, 2018), reverse magnetization, exchange bias, and magnetocaloric effect, for application in data storage and magnetic refrigeration (Rajeswaran, Khomskii, Zvezdin, Rao, & Sundaresan, 2012; Zhang et al, 2017), among others
It is observed that the b and c lattice parameters increase, whereas a lattice parameter decreased, as the ionic radius of R3+ increased, and by consequence, an increase in the unit-cell volume is observed
The distortion parameter suffers fluctuation in its value according to the increased ionic radius
Summary
The orthochromites RCrO3 have attracted attention owing to their valuable multifunctional properties, for example, the coexistence of magnetism and ferroelectricity with great potential in a spintronic application (Jara, Carvalho, Júnior, Maia, & Santana, 2018), reverse magnetization, exchange bias, and magnetocaloric effect, for application in data storage and magnetic refrigeration (Rajeswaran, Khomskii, Zvezdin, Rao, & Sundaresan, 2012; Zhang et al, 2017), among others In this sense, for the understanding of the physical properties related to the system RCrO3, it is of fundamental importance to investigate the parameters of structural distortion with great precision. It is important to note that the rotation of the CrO6 octahedron through the inclination angles (θ) along the direction [100] and rotation Φ along the direction [010] can be estimated using lattice constants and through the atomic coordinates of oxygen anions (Warshi et al, 2018)
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