论文标题
YCRO的依赖性电子和磁性$ _3 $带有磁化应用：Ab-Initio和Monte-Carlo方法
Al-dependent electronic and magnetic properties of YCrO$_3$ with magnetocaloric application: an ab-initio and Monte-Carlo approach
论文作者
论文摘要
在本文中，通过铝制诱导的Yttrium Chromate的磁性显示了从电子到磁含量效应的理论旅程。已经使用GGA+U方案下的第一个原理计算研究了基态电子带结构和状态的密度。从能量最小化中，铁磁结构比抗磁磁性结构更稳定。相互作用常数和磁矩分别由平均场理论和DFT确定。大都市算法下的蒙特卡洛模拟已用于确定临界温度（$ t_c $），该温度与实验值几乎相同。依赖温度的磁化表明，这些材料分别在〜136 K，130 K，110 K和75 K时表现出对铁磁相变的顺磁性。已经确定了两个固有的属性熵变化（$ΔS_M$）和绝热温度变化（$ΔT_{AD} $）作为温度的函数，用于测量这些材料的磁性效率。相对冷却功率（RCP）计算出$ T_C $，随着CR浓缩的减少，从4.7 j/kg变为2.5 j/kg。
In this paper, a theoretical journey from electronic to magneto-caloric effect has been shown through the magnetic properties of aluminium induced yttrium chromate. The ground state electronic band structure and density of states have been studied using first principle calculations under GGA+U schemes. From the energy minimization, the ferromagnetic structure is more stable than the antiferromagnetic one. The interaction constant as well as the magnetic moment, have been determined from mean-field theory and DFT, respectively. The Monte-Carlo simulation under Metropolis algorithm has been employed to determine the critical temperature ($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.
