@article{7e6343be4c8c45bb8f258b2a8e0f9225,
title = "Electronic structure of LaN: Prediction of a small band overlap semi-metal",
abstract = "Results of a detailed theoretical investigation are reported which appear to resolve whether LaN is a semiconductor or a semi-metal. It is found that LaN has a band overlap of approximately 40 mRy making it a semimetal. A detailed analysis of the physical approximations and of the numerical precision indicate that this result has an uncertainty of ∼ 15 mRy which is too small to alter the conclusion.",
author = "Norman, {M. R.} and Jansen, {H. J.F.} and Koelling, {D. D.} and Freeman, {A. J.}",
note = "Funding Information: As regards physical approximations, the major one (i) is the use of local density functional theory in the local density approximation, which influences the results of the calculations through the choice of the effective exchange and correlation potential. Another approximation (ii) which is often made is the semi-relativistic treatment of the valence electrons which neglects spin-orbit interactions. The main numerical approximations involved relate to (iii) the representation of the potential and (iv) the treatment of the semi-core La 5p and N 2s electrons. In the APW method one uses the concept of muffin-tin spheres to separate space into two regions. Near the atomic nuclei, potential and density are expanded in spherical harmonics while in the interstitial * Work supported by the U.S. Department of Energy and the Air Force Office of Scientific Research.",
year = "1984",
month = nov,
doi = "10.1016/0038-1098(84)90401-0",
language = "English",
volume = "52",
pages = "739--741",
journal = "Solid State Communications",
issn = "0038-1098",
publisher = "Elsevier Limited",
number = "8",
}