The stability of the several crystallographic structures proposed for Uranium Digermanide, UGe₂ is studied by calculating the total electronic energy. Based on experimental crystallographic data ab-initio electronic structure calculations were performed. The tight-binding linear muffin-tin orbitals (TB-LMTO) method in the atomic sphere approximation (ASA) was used. Direct comparison of total energies showed that the most stable structure is the ZrGa₂ one. The calculations were performed for para- and ferromagnetic state and for different types of the exchange-correlation potential.

Keywords: electronic structure, total energy calculations, phase stability

---

The full text of this paper in pdf-Format:

If you came directly to this page, click this symbol to go to the homepage of CRT.