کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
728080 | 1461415 | 2015 | 16 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: First principles study of structural, electronic, elastic and magnetic properties of gadolinium hydride system GdHx (x=1, 2, 3) First principles study of structural, electronic, elastic and magnetic properties of gadolinium hydride system GdHx (x=1, 2, 3)](/preview/png/728080.png)
The structural, electronic, elastic and magnetic properties of gadolinium and its hydrides GdHx (x=1, 2, 3) are investigated by using Vienna ab-initio simulation package with the generalized gradient approximation parameterized by Perdew, Burke and Ernzerhof (GGA-PBE) plus a Hubbard parameter (GGA-PBE+U) in order to include the strong Coulomb correlation between localized Gd 4f electrons. At ambient pressure all the hydrides are stable in the ferromagnetic state. The calculated lattice parameters are in good agreement with the experimental results. The bulk modulus is found to decrease with the increase in the hydrogen content for the gadolinium hydrides. A pressure-induced structural phase transition is predicted to occur from cubic to hexagonal phase in GdH and GdH2 and from hexagonal to cubic phase in GdH3. The electronic structure reveals that mono and di-hydrides are metallic, whereas trihydride is half-metallic at normal pressure. On further increasing the pressure, a half-metallic to metallic transition is also observed in GdH3. The calculated magnetic moment values of GdHx (x=1, 2, 3) are in accord with the experimental values.
Journal: Materials Science in Semiconductor Processing - Volume 31, March 2015, Pages 415–430