First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn

作者：Singh R P; Singh R K^*; Rajagopalan M

来源：Intermetallics, 2011, 19(10): 1359-1366.

DOI：10.1016/j.intermet.2011.04.004

• Rare-earth intermetallic
• Elastic properties
• Electronic structure of metals and alloys
• Ab initio calculations

Structural, elastic and electronic properties of TbCu and TbZn have been studied using the full-potential augmented plane waves plus local orbital (APW + lo) within density functional theory (DFT). Results on elastic properties are obtained using both the local density approximation (LDA) and generalized gradient approximation (GGA) for exchange correlation potentials. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Gruneisen parameters have been calculated. Taking elastic moduli (calculated from first-principle approach) as reference values at 0 K, temperature variation of elastic moduli has also been calculated using electrostatic and Born repulsive potentials and taking interactions up to next nearest neighbours. Calculated structural, elastic and other parameters are consistent with available data. From electronic calculations, it has been found that electronic conductivity in TbCu and TbZn is attributed to 3d-orbital electrons of Cu and Zn.

• 出版日期2011-10