Excited States Calculated by Means of the Linear Muffin-Tin Orbital Method

TL;DR

This paper extends the linear muffin-tin orbital method (LMTO) to calculate spectroscopic properties of materials from first principles, including optical spectra, XMCD, and MOKE, with applications to semiconductors and transition metal alloys.

Contribution

It introduces an extension of the full-potential and relativistic LMTO method for first-principles spectroscopic calculations.

Findings

Successfully computed optical spectra of semiconductors.

Calculated XMCD spectra of transition metal alloys.

Demonstrated the method's applicability to various spectroscopic properties.

Abstract

The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles, i.e, optical spectra, x-ray magnetic circular dichroism (XMCD) and magneto-optical kerr effect (MOKE). The paper describes an overview of the FP-LMTO basis set and the calculation of the momentum matrix elements. Some applications concerning the computation of optical properties of semiconductors and XMCD spectra of transition metal alloys are reviewed.