The hydrostatic-pressure-induced transition phase of BaS from the NaCl-type structure （B1） to the CsCl-type structure （B2） is investigated by ab initio plane-wave pseudopotential den-sity functional theory method....The hydrostatic-pressure-induced transition phase of BaS from the NaCl-type structure （B1） to the CsCl-type structure （B2） is investigated by ab initio plane-wave pseudopotential den-sity functional theory method. It is found that the transition pres-sure from B1 to B2 phases is 8.2 GPa according to the usual con-dition of equal enthalpy. Through the quasi-harmonic Debye model,the dependences of the relative volume V/V0 on the pres-sure P,the thermal expansion parameter ratio on pressure P,and the Debye temperature Θ and heat capacity CV on pressure P and temperature T are estimated.展开更多
基金Supported by the Natural Science Foundation of the Education Department of Henan Province of China (2009B590001)the Research Project of Henan Science and Technology Agency of China (092102210314)
文摘The hydrostatic-pressure-induced transition phase of BaS from the NaCl-type structure （B1） to the CsCl-type structure （B2） is investigated by ab initio plane-wave pseudopotential den-sity functional theory method. It is found that the transition pres-sure from B1 to B2 phases is 8.2 GPa according to the usual con-dition of equal enthalpy. Through the quasi-harmonic Debye model,the dependences of the relative volume V/V0 on the pres-sure P,the thermal expansion parameter ratio on pressure P,and the Debye temperature Θ and heat capacity CV on pressure P and temperature T are estimated.
