STATIC EQUATION OF STATE AND ELASTIC CONSTANTS FOR GaSe CALCULATED BY APW+lo METHOD
The all-electron full potential augmented plane-wave plus local orbital (APW+lo) method with the local-density approximation (LDA) has been used to calculate the static equation of state (EOS) and elastic constants of crystalline GaSe. Aftei the full relaxation of atomic positions, the calculated band structure at ambient pres-sure is consistent with experimental data to the extent expected given the known limits of LDA one electron energies. The equilibrium lattice parameter found here exhibits the usual LDA-induced contraction. However, in the experimental cell volume the interlayer separation exhibits an expansion due to a LDA underesti-mate of the weak interlayer bonding. The calculated values of elastic constants are in good agreement with acoustic measurements. The pressure derivatives of the lattice constants derived from the theoretical elastic constants are in very good agreement with x-ray spectra measurements. Two analytical EOS have been deter-mined at pressures up to 4.5 GPa. The pressure evolution of the structure indicates that the layer thickness decreases slightly under pressure.
(L)APW EOS elastic constants
DONGWEN ZHANG JIANMIN YUAN
Department of Applied Physics, National University of Defense Technology Changsha, 410073, China
国际会议
The Joint Conference of ICCP6 and CCP2003(第6届国际计算伦理会议)
北京
英文
166-169
2004-05-23（万方平台首次上网日期，不代表论文的发表时间）