کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562947 | 999600 | 2009 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: First principles calculations of the electronic, dynamical, and thermodynamic properties of the rocksalt ScX (X = N, P, As, Sb) First principles calculations of the electronic, dynamical, and thermodynamic properties of the rocksalt ScX (X = N, P, As, Sb)](/preview/png/1562947.png)
We have investigated the electronic, dynamical, and thermodynamic properties of the rocksalt ScX (X = N, P, As, Sb) using a plane-wave pseudopotential method within the generalized gradient approximation in the frame of density functional perturbation theory. The calculated lattice constants are found to differ by less than 0.56% from the available experimental values. These materials have the indirect Γ–X band gaps and a wide and direct band gap at the X-point in band structure, which are closer to experimental results than the previous calculations. A linear-response approach is used to calculate the phonon frequencies, the phonon density of states and LO–TO splitting. The obtained phonon frequencies at the zone-center (Γ-point) for the Raman-active and infrared-active modes are analyzed. We also calculate the thermodynamic functions using the phonon density of states, and the calculated values are in nearly perfect agreement with experimental data.
Journal: Computational Materials Science - Volume 45, Issue 4, June 2009, Pages 1025–1030