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In this paper, we investigate the influence of the rare earth element (R) onthe physical properties of RVO3 (R = Er, Ho, Y, Lu). For this purpose, atheoretical work is reported in this study using ab initio method with theintent of enhancing our knowledge of the electronic, and magnetic properties ofRVO3 (R = Er, Ho, Y, Lu) compounds. The electronic properties of thesematerials show the presence of Jahn-Teller effect, with a band gap ofapproximately 0.58eV, 1.57eV, 1.12eV, 1.28eV, for ErVO3, HoVO3, YVO3, LuVO3,respectively. The magnetic contribution of Ho, Er, and V atoms in HoVO3, andErVO3 compounds was disentangled using X-ray magnetic circular dichroism(XMCD). The magnetic anisotropies of RVO3 with (R = Er, Ho, Y, Lu) are studiedand analyzed using spin orbit coupling. We noticed an easy axis ofmagnetization along the c-direction with strong magneto-crystalline anisotropyenergies for the non-magnetic rare earth elements (R = Lu, Y)VO3. For themagnetic rare earth elements, the easy and hard magnetization direction werefound to be along b-axis and c-axis, and a- axis and c-axis for HoVO3, andErVO3, respectively. This means that instead of the standard magnetizationdemagnetization process, large thermal effects can be obtained by spinningtheir single crystals in constant magnetic fields. The exchange couplingbetween (Ho-V) is also found to be greater than the other exchange interactionsin HoVO3. Accordingly, a large conventional magnetocaloric effect could becreated in HoVO3, since the Ho Ising moments experience a metamagnetictransition. However, the magnetocaloric effect (MCE) is expected to be lower inErVO3 due to the weak (Er-V) exchange coupling.

First principles investigations of the electronic and magnetic properties of RVO3 (R = Er, Ho, Y, Lu) vanadates