In this paper, a theoretical journey from electronic to magneto-caloric effect has been shown through the magnetic properties of aluminium induced yttrium chromate. The ground state electronic band structure and density of states have been studied using first principle calculations under GGA + U schemes. From the energy minimization, the ferromagnetic structure is more stable than the antiferromagnetic one. The interaction constant as well as the magnetic moment, have been determined from mean-field theory and DFT, respectively. The Monte Carlo simulation under Metropolis algorithm has been employed to determine the critical temperature (T_C), which is nearly same as the experimental value. The temperature-dependent magnetization shows that these materials exhibit a paramagnetic to ferromagnetic phase transition at 136 K, 130 K, 110 K, and 75 K respectively. The two inherent properties named the isothermal entropy change (ΔS_M) and the adiabatic temperature change (ΔT_ad) as a function of temperature for different applied magnetic fields have been determined to measure the magnetocaloric efficiency of these materials. The relative cooling power (RCP), which is calculated around T_C, changes from 4.7 J/kg to 2.5 J/kg with the decreasing Cr-concentration.

本文通过铝诱导的铬酸钇的磁性能显示了从电子到磁热效应的理论过程。在GGA + U方案下，使用第一性原理计算研究了基态电子能带结构和态密度。从能量最小化出发，铁磁结构比反铁磁结构更稳定。相互作用常数和磁矩分别由平均场理论和DFT确定。采用Metropolis算法下的Monte Carlo模拟确定临界温度（T _C），几乎与实验值相同。随温度变化的磁化强度表明，这些材料分别在136 K，130 K，110 K和75 K处呈现顺磁性到铁磁性的相变。已经确定了两个固有特性，即等温熵变（ΔS _M）和绝热温度变化（ΔT _ad）作为温度的函数，用于不同施加磁场，以测量这些材料的磁热效率。随着Cr浓度的降低，在T _C附近计算出的相对冷却功率（RCP）从4.7 J / kg变为2.5 J / kg。