WEST Data Collections / GW-SOC81 / Arsenic trichloride (AsCl3)

Compound | Arsenic trichloride |
Formula | AsCl3 |
CAS Number | 7784-34-1 |
Ground state input
Cubic cell size | 30 a.u. |
PW cutoff (WFS) | 40 Ry |
Pseudopotential(s) | SG15[01-03] () |
Dielectric Screening
The dielectric matrix of Arsenic trichloride (AsCl3) is computed in WEST by iterative diagonalization, see Fig. 2 of Ref. [04].
The eigenvalues of the symmetrized irreducible polarizability for Arsenic trichloride (AsCl3) are reported in Fig. 1.
Results were obtained using the program wstat.x
of the WEST package.
Fig. 1 - Eigenvalues of the symmetrized irreducible polarizability for Arsenic trichloride (AsCl3). The calculations were performed with two exchange-correlation functionals: PBE and PBE0; pseudopotentials: Scalar Relativistic (SR), Fully Relativistic (FR).
Spectral Function
The G0W0 spectral function of Arsenic trichloride (AsCl3) is computed in WEST with full frequency integration.
Results were obtained using the program wfreq.x
of the WEST package.
Fig. 2 - G0W0 spectral function of Arsenic trichloride (AsCl3). The calculation was performed with the PBE exchange-correlation functional, and with Fully Relativistic (FR) pseudopotentials.
Vertical Ionization Potential (VIP)
Legend
- EXP: Experimental value
- FF-CD: Full Frequency integration w/ Contour Deformation
- Full: Full solution of the quasiparticle (QP) eq.
- PSP-FR: Pseudopotentials w/ Fully Relativistic effects
- PSP-SR: Pseudopotentials w/ Scalar Relativistic effects
- PW: Plane Waves
- XC: Exchange and Correlation