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Density functional theory calculations of merohedric twinning in KLiSO4
2019
Zeitschrift für Kristallographie - Crystalline Materials
Density functional theory (DFT) calculations have been performed on five models of periodic, polysynthetic twin interfaces in the ambient-temperature phase of KLiSO4, which has space group P63. The models represent the three merohedric twin laws (m||z, 2⊥z and 1̅) with boundary plane (1 0 1̅ 0), also with boundary plane (0 0 0 1) in case of m, and with boundary plane (1 2̅ 1 0) in case of 1̅. The models satisfy stoichiometry at the boundary plane and maintain the fourfold coordination of the Li
doi:10.1515/zkri-2018-2126
fatcat:a35pqt2s6ravnbpvudnhlljrgu