$$\hbox {RE}_{2}\hbox {Cu}_{2}\hbox {Cd}$$ ($$\hbox {RE} =$$ heavy rare earth elements: Dy, Ho, Er, Tm) intermetallics show the interesting physical, magnetic and chemical properties with reference to magnetocaloric effect. To explore the relevant complex performance of $$\hbox {RE}_{2}\hbox {Cu}_{2}\hbox {Cd}$$ materials, which crystallizes in $$\hbox {Mo}_{2}\hbox {B}_{2}\hbox {Fe}$$-type structure with space group P4/mbm; electronic, magnetic and thermodynamic properties have been studied using first principle theory. Electronic properties, i.e. spin-polarized electron dispersion curves (band structure) and density of state calculations show that $$(\hbox {Dy/Ho/Er/Tm})_{2}\hbox {Cu}_{2}\hbox {Cd}$$ compounds are metallic with dominant character of Dy-f spin down channels. Whereas magnetic and electron spin-polarization calculations show that studied materials behave like metallic ferromagnet having nearly fully spin-polarized characteristics. The effect of temperature on bulk modulus, B, volume of unit cell, V, entropy, S and specific heat, $$C_\mathrm{v}$$ has also been studied using quasi-harmonic Debye model.

中文翻译：

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$$\hbox {RE}_{2}\hbox {Cu}_{2}\hbox {Cd }(\hbox {RE}=\hbox {Dy}{-}\ hbox {Tm})$$RE2Cu2Cd(RE=Dy-Tm) 金属间化合物：第一性原理计算

$$\hbox {RE}_{2}\hbox {Cu}_{2}\hbox {Cd}$$ ($$\hbox {RE} =$$ 重稀土元素：Dy, Ho, Er, Tm ) 金属间化合物显示出有趣的物理、磁性和化学性质，参考磁热效应。探索 $$\hbox {RE}_{2}\hbox {Cu}_{2}\hbox {Cd}$$ 材料在 $$\hbox {Mo}_{2} 中结晶的相关复杂性能\hbox {B}_{2}\hbox {Fe}$$-型结构，空间群为P4/mbm；已经使用第一原理理论研究了电子、磁和热力学性质。电子特性，即自旋极化电子色散曲线（能带结构）和态密度计算表明 $$(\hbox {Dy/Ho/Er/Tm})_{2}\hbox {Cu}_{2}\ hbox {Cd}$$ 化合物是金属的，具有 Dy-f 自旋向下通道的主要特征。而磁性和电子自旋极化计算表明，所研究的材料表现得像具有几乎完全自旋极化特性的金属铁磁体。还使用准谐波德拜模型研究了温度对体积模量 B、晶胞体积 V、熵、S 和比热 $$C_\mathrm{v}$$ 的影响。