Matter and Radiation at Extremes, Volume. 6, Issue 6, 068401(2021)
Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium
Fig. 1. PAW results compared with FP-LAPW results. (a) Pressure of bcc vanadium as a function of volume. The black diamonds and crosses are the FP-LAPW results and the data from Young
Fig. 2. Comparisons of the calculated energy bands and DOS between two PAW potentials V and V_sv at volumes (a) 9.84 Å3 and (b) 6.91 Å3.
Fig. 3. Comparison of the potentials and forces obtained using the two PAW potentials V and V_sv.
Fig. 4. Charge density difference of the [110] planes in the bcc lattice described by the PAW potentials V and V_sv. The warmer (colder) the color, the higher (lower) is the electron density in that region. The gray circles indicate the positions of the atoms.
Fig. 5. (a)–(c) Comparisons of isochoric curves between the potentials V (black squares) and V_sv (red circles) at volumes (a) 12.84 Å3, (b) 9.84 Å3, and (c) 6.91 Å3. The blue diamonds and green triangles indicate our coexistence results
Fig. 6. Comparison of VDOS obtained using the potentials V (dashed lines) and V_sv (solid lines) at volumes (a) 9.84 Å3 and (b) 6.91 Å3.
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Tingting Zhang, Yuechao Wang, Jiawei Xian, Shuaichuang Wang, Jun Fang, Suqing Duan, Xingyu Gao, Haifeng Song, Haifeng Liu. Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium[J]. Matter and Radiation at Extremes, 2021, 6(6): 068401
Category: High Pressure Physics and Materials Science
Received: Jun. 8, 2021
Accepted: Aug. 26, 2021
Published Online: Dec. 7, 2021
The Author Email: Liu Haifeng (liu_haifeng@iapcm.ac.cn)