We have found that the functional properties of various ceramics are different depending on the tourmaline species used and proceeded to investigate where these differences originate. We used the first principle method to simulate the position of the atoms, the state of electron distribution, and its intrinsic dipole moment in tourmaline crystals with different atoms at the X, Y, Z, and W sites. Numerical simulations agreed with the research results and showed that these simulations can fully reflect the difference in intrinsic dipole moment between the various species of tourmalines. Simulation results show that (1) for the same cation site populations, the intrinsic dipole moment increases as a function of the anion W-site populations (F > OH); (2) after virtual heat treatment the intrinsic dipole moment of schorl is greater than dravite, but depends on the type of anion at the W-site in dravite; (3) the intrinsic dipole moment increases as a function of the X site populations (Ca > Na > vacancy); and (4) depending on the structural location of the cation and the anion, the direction of the intrinsic dipole moment can be reversed.

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