Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods
来源期刊：Journal of Rare Earths2009年第4期
论文作者：S.Ugur G.Ugur R.Ellialtoglu
文章页码：664 - 666
摘 要：The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The en- ergy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.
S.Ugur1，G.Ugur1，R.Ellialt1oglu3
1. Department of Physics, Gazi University, Teknikokullar, Ankara, 06500 Turkey3. Department of Physics Engineering, Hacettepe University, Beytepe, Ankara, 06800 Turkey
摘 要：The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The en- ergy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.
关键词：
