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：G.U R.Ellialtio F.Soyalp
Key words：YAg; electrzonic band structure; density of states; elastic constants; ab initio; rare earths;
Abstract: The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy 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.
G.U1，R.Ellialtio2，F.Soyalp3
(1.g)ur(S;
2.g)lu(g;
3.Department of Physics,Yuzuncu Yd University,Zeve Kampusu,Van,65080 Turkey)
Abstract:The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy 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.
Key words:YAg; electrzonic band structure; density of states; elastic constants; ab initio; rare earths;
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