磁热应用YCrO $_3$与铝相关的电子和磁性：从头算和Monte-Carlo方法
Al-dependent electronic and magnetic properties of YCrO$_3$ with magnetocaloric application: an ab-initio and Monte-Carlo approach
摘要：
本文通过铝诱导铬酸钇的磁性，展示了从电子效应到磁热效应的理论历程。在GGA+U方案下，用第一性原理计算方法研究了基态电子能带结构和态密度。从能量最小化的角度来看，铁磁结构比反铁磁结构更稳定。分别从平均场理论和密度泛函理论确定了相互作用常数和磁矩。采用Metropolis算法进行蒙特卡罗模拟，确定了临界温度（$T_C$），与实验值基本一致。磁化强度随温度的变化表明，这些材料分别在~136 K、130 K、110 K和75 K发生顺磁-铁磁相变。测定了在不同外加磁场条件下材料的等温熵变（$ΔS_M$）和绝热温度变化（$ΔT_{ad}$）随温度的变化关系，并以此来衡量材料的磁热效率。在$T_C$附近计算的相对冷却功率（RCP）随着Cr浓度的降低从4.7 J/Kg变化到2.5 J/Kg。
英文摘要：
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.
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