The first-principles study of platinum group metals (Pt, Pd, Rh, Ir, Os, Ru) and their intermetallic alloys PtRhX (X = Pd, Ir, Os and Ru) are presented. Total energy was calculated with two different correlation functionals i.e. the local density approximation (LDA) and the generalized gradient approximation (GGA). The ground state quantities such as bulk modulus and lattice parameter have been evaluated. The structure stability of the different alloys was investigated by the three independent elastic constants (C₁₁, C₁₂, and C₄₄). We have also calculated the electronic band structures and densities of states. The electronic calculations revealed that the alloys show transitions of electrons from valence to conduction bands there by making these alloys metallic. To study the fundamental characteristics of these alloys, we have also analyzed the thermodynamic characteristics such as Debye temperatures, vibrational energy, entropy, and constant-volume specific heat at different temperatures range from 0 K to 1000 K.

提出了铂族金属（Pt，Pd，Rh，Ir，Os，Ru）及其金属间合金PtRhX（X = Pd，Ir，Os和Ru）的第一性原理研究。使用两种不同的相关函数来计算总能量，即局部密度近似（LDA）和广义梯度近似（GGA）。已经评估了基态量，例如体积模量和晶格参数。通过三个独立的弹性常数（C ₁₁，C ₁₂和C ₄₄）研究了不同合金的结构稳定性。）。我们还计算了电子能带结构和状态密度。电子计算表明，通过使这些合金具有金属性，该合金显示出电子从价态到导带的跃迁。为了研究这些合金的基本特性，我们还分析了在0 K至1000 K不同温度下的热力学特性，例如德拜温度，振动能，熵和恒定体积比热。