First-principle studiesofCa–X (X=Si,Ge,Sn,Pb)intermetalliccompounds.pdf

ARTICLE IN PRESS Journal of Solid State Chemistry 183 (2010) 136–143 Contents lists available at ScienceDirect Journal of Solid State Chemistry journal homepage: /locate/jssc First-principle studies of Ca–X (X =Si,Ge,Sn,Pb) intermetallic compounds Zhiwen Yang a, Dongmin Shi a, Bin Wen a,, Roderick Melnik b, Shan Yao a, Tingju Li a a School of Materials Science and Engineering, Dalian University of Technology, Dalian 116023, PR China b 2 M NeT Lab, Wilfrid Laurier University, Waterloo, 75 University Ave. West, Ontario, Canada N2L3C5 a r t i c l e i n f o a b s t r a c t Article history: The structural properties, elastic properties, heats of formation, electronic structures, and densities of Received 3 August 2009 states of 20 intermetallic compounds in the Ca–X (X =Si, Ge, Sn, Pb) systems have been systematically Received in revised form investigated by using first-principle calculations. Our computational results indicated that with 26 October 2009 increasing atomic weight of X , the bulk modulus of Ca–X intermetallic compounds decreases gradually. Accepted 1 November 2009 Available online 10 November 2009 It was also found that Ca36Sn23 and CaPb are mechanically unstable phases. Results on the electronic energy band and densities of states also indicated that Ca3Si4 is an indirect band gap semiconductor Keywords: with a