A Modified Orthogonalized Plane Wave Method for the Calculation of Band Structures in Transition Metals

Abstract

<p> This thesis describes some modifications to the orthogonalized plane wave method designed to make the method applicable to calculating the band structure of transition metals. The procedure is to augment the basis set of OPW's by including functions which vanish in the interstitial regions but represent well the outer core functions and the d-band states near the nucleus. The method is applied to the transition metal niobium, with emphasis on the applicability of the procedure. The convergence of the method is discussed and the resulting band structure of niobium is presented.</p>