CAJ | 학술논문

通过从头算密度泛函理论研究了 YBa2 Cu3 O7的结构和弹性性质。发现c轴最容易压缩。另外，我们还计算了各种弹性性质与压强的关系，例如弹性模量，剪切模量，杨氏模量，泊松比。最后，我们获得了不同压强下的德拜温度和声速。
통과종두산밀도범함이론연구료 YBa2 Cu3 O7적결구화탄성성질。발현c축최용역압축。령외，아문환계산료각충탄성성질여압강적관계，례여탄성모량，전절모량，양씨모량，박송비。최후，아문획득료불동압강하적덕배온도화성속。
The structural,elastic and thermodynamic properties of YBa2 Cu3 O7 are obtained by ab initio plane-wave pseudopotential density function.The calculation shows the c axis is the most compressible, the pressure dependences of typical elastic properties,i.e.the bulk modulus,the shear modulus,the young’s modulus and the poisson’s ratio are presented.The Debye temperature and sound velocity un-der high pressure have also been calculated.