DOS and band structures calculations of transition metals (W and Nb) using FP-LAPW method

R. K. Thapa , M. P. Ghimire, Rosangliana, Sandeep, Lalmuanpuia

Science Vision 10 (2), 57-61 | Published on 30 June 2010 |

Abstract

The paper describes a technique to determine the density of states (DOS) and band structures results of W and Nb by using FP-LAPW method in the framework of density functional theory (DFT), within generalized gradient approximation (GGA). We have calculated the optimized lattice constants of both W and Nb and used them to find the DOS and band structures. Our study indicates that DOS of W and Nb are similar in character. The DOS of Nb at the Fermi level is quite large as compared to W. These are indicative of good conductivity. The contribution to DOS and band structures is due to d state electrons of W and Nb. Our study indicates that W and Nb are metallic in character.

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