DFT evaluates electronic properties and band gap of RbGeCl3 in its cubic phase, suggesting electron localization.
This work aims to test the structural, electronic properties of RbGeCl3. The physical properties of the RbGeCl3 crystal are investigated using the generalized gradient approximation (GGA) using density functional theory (DFT). RbGeCl3 is in the cubic phase. The calculated band gap of RbGeCl3 is 1.03eV. The band structures are further evaluated by the total density of state (TDOS). The total density of states confirms the degree of electron localization. We studied electronic band structure and electronic density of states. The calculated electronic band structure shows that RbGeCl3 has a direct band gap.
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Naseem et al. (2025) studied this question.
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