Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity

We theoretically study the structural, elastic and optical properties of Er Pd Bi together with its anisotropic behaviors using density functional theory. It is observed that Er Pd Bi satisfies the Born stability criteria nicely and possesses high quality of machinability. The anisotropic behavior of Er Pd Bi is reported with the help of theoretical anisotropy indices incorporating 3 D graphical presentation, which suggests that Er Pd Bi is highly anisotropic in nature. It is noticed that the minimum thermal conductivity is very low for Er Pd Bi compared to the several species. This low value of minimum thermal conductivity introduces the potentiality of Er Pd Bi in high-temperature applications such as thermal barrier coatings.In addition, deep optical insights of Er Pd Bi reveal that our material can be used in different optoelectronic and electronic device applications ranging from organic light-emitting diodes, solar panel efficiency, waveguides etc. to integration of integrated circuits. Therefore, we believe that our results will provide a new insight into high-temperature applications and will benefit for the development of promising optoelectric devices as well.

Pressure-dependent physical properties of cubic SrΒO3(Β=Cr,Fe)perovskites investigated by density functional theory

We perform the first-principles investigations of the structural,elastic,electronic,and optical properties of SrBO3(B=Cr,Fe)perovskites under pressure based on density functional theory(DFT).This is the first detailed pressure-dependent study of the physical properties for these compounds.The calculated structural parameters are consistent with the existing experimental results and slightly decrease with the application of pressure.The mechanical properties are discussed in detail and reveal that the SrCrO3 is harder than SrFeO3.Without pressure,these compounds behave like half-metals,confirmed by their band structure and density of states.Although the SrCrO3 retains its half-metallic nature under pressure,SrFeO3 becomes metallic for both up-spin and down-spin configuration.Both charge density and bond overlap population reveal the covalent nature of Cr–O bond and Fe–O bond in the studied compounds.The optical properties of SrBO3,also discussed for the first time,reveal some interesting results.