First-principles calculations to investigate elasto-mechanical and opto-electronic properties of pyrochlore oxides X2Zr2O7 (X=La, Nd)

Semi-Empirical Predictions for Hardness of Rare Earth Pyrochlores; High-Permittivity Dielectrics and Thermal Barrier Coating Materials

“…Pyrochlore crystals have been a rapidly growing area of research for scientific community due to their unique technological applications such as exotic magnetism, low thermal conductivity (thermal barrier coatings on diesel engines), anti-erosion of Ag, nuclear waste management, catalysis, sensors, oxide fuel cell, lasers, and in various electronic devices due to unique crystal structure; and the broad range of the study of physical, electronic, mechanical, optical and thermal properties [1][2][3][4]. Oxides with Pyrochlore structure having rare earth (A) elements with the common formula 𝐴 𝐵 𝑂 (A 3+ = La 3+ , Ce 3+ , Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Gd 3+ , Tb 3+ , Dy 3+ , Ho 3+ , Er 3+ , Tm 3+ , Yb 3+ , Lu 3+ and Y 3+ and B 4+ = Sn 4+ , Ti 4+ , Zr 4+ , Hf 4+ , Ru 4+ , Ir 4+ etc), possess a different kind of the real-world uses since they have great melting points, large thermal expansion coefficient, high structural stability and low thermal conductivity [5][6][7][8][9].…”