Description:
<jats:title>Abstract</jats:title><jats:p>This paper presents our study on pressure‐dependent structural, mechanical, dynamical, electronic, and optical properties of lithium platinum boride (LiPt<jats:sub>3</jats:sub>B) by using a first‐principles plane‐wave pseudopotential method. In order to determine pressure‐dependent mechanical properties of the material and to check its mechanical stability, single‐crystal elastic constants are calculated in the pressure range of 0–80 GPa. It is shown that LiPt<jats:sub>3</jats:sub>B is mechanically stable throughout the pressure range. From the calculated electronic structure, LiPt<jats:sub>3</jats:sub>B has a metallic character. The hardness of the material is calculated as a function of pressure, and it is observed that PtB bonds play an important role in the hardness. The optical properties of LiPt<jats:sub>3</jats:sub>B are calculated by including the Drude term. There are significant changes in the degree and the character of electronic and optical properties of LiPt<jats:sub>3</jats:sub>B at high pressure. Our pressure‐dependent results revealed that LiPt<jats:sub>3</jats:sub>B is a ductile, hard, and also good reflective material, thus, we can say that it is very promising multifunctional material for a wide range of electronic and electro‐optical technologies.</jats:p>