TY - JOUR
T1 - Elastic and electronic properties of YNi2B2C under pressure from first principles
AU - Wang, Peng
AU - Piao, Chang Ge
AU - Meng, Rui Ying
AU - Cheng, Yan
AU - Ji, Guang Fu
N1 - Funding Information:
We also thank the support by the National Natural Science Foundation of China (Grant no. 11174214 ), the Specialized Research Fund for the Doctoral Program of Higher Education (Grant no. 20090181110080 ), the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics (Grant no. 9140C671101110C6709 ), the Defense Industrial Technology Development Program of China (Grant no. B1520110002 ), and the National 973 Program (Grant nos. 613143 and 2010CB731600 ). We also acknowledge the support for the computational resources by the State Key Laboratory of Polymer Materials Engineering of China in Sichuan University.
PY - 2011/1/15
Y1 - 2011/1/15
N2 - The elastic and electronic structure properties of YNi2B 2C under pressure are investigated by performing the generalized gradient approximation (GGA) and local density approximation (LDA) correction scheme in the frame of density functional theory (DFT). The pressure dependences of the normalized lattice parameters a/a0 and c/c0, the ratio c/a, and the normalized primitive volume V/V0 of YNi 2B2C are also obtained. The lattice constants and bulk modulus obtained are in agreement with the available experimental and other theoretical data. We have also studied the pressure dependences of elastic properties. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12, and C 13 increase, the variation of elastic constant C44 is not obvious. Moreover, our compressional and shear wave velocities V L=6.99 km/s and VS=3.67 km/s as well as the Debye temperature Θ=549.7 K at 0 GPa compare favorably with the available experimental data. The pressure dependences of band structures, energy gap and density of states are also investigated.
AB - The elastic and electronic structure properties of YNi2B 2C under pressure are investigated by performing the generalized gradient approximation (GGA) and local density approximation (LDA) correction scheme in the frame of density functional theory (DFT). The pressure dependences of the normalized lattice parameters a/a0 and c/c0, the ratio c/a, and the normalized primitive volume V/V0 of YNi 2B2C are also obtained. The lattice constants and bulk modulus obtained are in agreement with the available experimental and other theoretical data. We have also studied the pressure dependences of elastic properties. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12, and C 13 increase, the variation of elastic constant C44 is not obvious. Moreover, our compressional and shear wave velocities V L=6.99 km/s and VS=3.67 km/s as well as the Debye temperature Θ=549.7 K at 0 GPa compare favorably with the available experimental data. The pressure dependences of band structures, energy gap and density of states are also investigated.
KW - Density functional theory
KW - Elastic properties
KW - Electronic properties
KW - High pressure
KW - YNi BC
UR - http://www.scopus.com/inward/record.url?scp=81855207372&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2011.10.035
DO - 10.1016/j.physb.2011.10.035
M3 - Article
AN - SCOPUS:81855207372
SN - 0921-4526
VL - 407
SP - 227
EP - 231
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - 2
ER -