A systematic investigation on structural, electronic, elastic, mechanical and optical properties of novel 1:1 stoichiometric rare-earth \(\mathrm{HoX}\ (\mathrm{X}=\text {Pd, Ag and Cd})\) intermetallic compounds has been made viaab-initio density functional theory-based linearized augmented plane wave method as coded in wien2k. An outline of local density approximation and generalized gradient approximation have been employed. Structural optimization established the stable CsCl-type cubic structure of \(\mathrm{HoX}\ (\mathrm{X}=\mathrm{Pd, Ag and Cd})\) compounds. The determined crystal structure stability, compressibility and fracture strength of compounds are enhanced with X in the order \(\mathrm{HoPd}>\mathrm{HoAg}>\mathrm{HoCd}\). The interlacing electron dispersion curves at Fermi-level in band structure and density of states substantiate the metallic nature of compounds. The splitting gap between the lower and upper valence bands monotonously becomes narrower with the substitution of heavier core-element \((\hbox {Pd}\rightarrow \hbox {Ag}\rightarrow \hbox {Cd})\). The mechanical constants i.e., bulk modulus (B), Young’s modulus (E), shear modulus (\({G}_{\mathrm{H}}\)), Pugh’s ratio \((B/G_{\mathrm{H}})\), Poisson’s ratio (v) and anisotropic factor (A) have been calculated to corroborate the mechanical properties of compounds. The cationic nature of Ho-atoms and anionic nature of X-atoms has been evaluated through the effective charge \((\textit{Q}^{*}\)) computations. The observed peaks in the low energy region of optical conductivity spectra attribute the intra-band, while the high energy structures are associated with inter-band transitions in \(\mathrm{HoX}\ (\mathrm{X}=\text {Pd, Ag and Cd})\) compounds. The bond order calculations demonstrate the highest strength of HoCd compound among the herein studied compounds.

对新型1：1化学计量稀土\（\ mathrm {HoX} \（\ mathrm {X} = \ text {Pd，Ag和Cd}）\）的结构，电子，弹性，机械和光学性质进行系统研究金属间化合物已通过基于wii2k的从头算密度函数理论的线性化增强平面波方法制备。已经采用了局部密度近似和广义梯度近似的轮廓。结构优化建立了\（\ mathrm {HoX} \（\ mathrm {X} = \ mathrm {Pd，Ag和Cd}）\）化合物的稳定CsCl型立方结构。X依次增强了确定的化合物的晶体结构稳定性，可压缩性和断裂强度\（\ mathrm {HoPd}> \ mathrm {HoAg}> \ mathrm {HoCd} \）。交错电子在能带结构上的费米能级分布曲线和状态密度证实了化合物的金属性质。随着较重的核心元素\（（\ hbox {Pd} \ rightarrow \ hbox {Ag} \ rightarrow \ hbox {Cd}）\）的替换，上下价带之间的划分间隙单调变窄。机械常数，即体积模量（B），杨氏模量（E），剪切模量（\（{G} _ {\ mathrm {H}} \）），Pugh比\（（B / G _ {\ mathrm {H }}）\），泊松比（v）和各向异性系数（A）已被计算出可证实化合物的机械性能。Ho原子的阳离子性质和X原子的阴离子性质已通过有效电荷\（（\ textit {Q} ^ {*} \））计算进行了评估。在光导谱的低能量区域中观察到的峰归因于带内，而高能量结构与\（\ mathrm {HoX} \（\ mathrm {X} = \ text {Pd ，Ag和Cd}）\）化合物。键序计算证明了本文研究的化合物中HoCd化合物的最高强度。