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Polarization spontaneous/piezo and polar surfaces: fundamentals and their implementation in ab initio calculations

Version 1.0

Strąk, Paweł, 2025, "Polarization spontaneous/piezo and polar surfaces: fundamentals and their implementation in ab initio calculations", https://doi.org/10.18150/MNM1IH, RepOD, V1

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Description

Files can be viewed by free Origin Viewer software.

Files contain numerical data of figures from 6 to 11 in Microcal Origin 7.5 format. The data refers to the spontaneous polarization of AlN, BN, GaN, InN as well as electric fields in their heterostructures.

Fig. 6. Dipole moment of the AlN wurtzite unit cell in the function of the shift of the cell along the c-axis.

Fig. 7. Axial density distribution for wurtzite AlN. The distribution is plotted on the length of 3 lattice constants along: (a) 0x axis - over , (b) 0y axis - over , (c) 0z axis – over . The red points represent the DFT obtained plane averaged values, the blue line is cubic spline approximation of these data.

Fig. 8. Spontaneous polarization z-component of the wurtzite nitrides: a) BN, b) AlN, c) GaN, d) InN in the unction of the number of divisions of the cell along axis: N₃. The number of divisions along two other axes was .The green dashed lines are for guiding the eye only, the red line is an approximation in accordance with Eqs. 3 form original paper.

Fig. 9. Spontaneous polarization y-component of wurtzite AlN in function of the number of division of the cell length along axis: N₂. The number of divisions along two other axis.

Fig. 10. Spontaneous polarization z-component of the zinc blende AlN in the function of the number of division of the cell length along axis: N₃. The number of divisions along two other axes. The green and blue symbols denote data obtained for HSE and PBE approximations, respectively. The dashed lines are for guiding the eye, the red solid lines are approximations in accordance with Eqs 4.

Fig. 11. Averaged electric potential profiles along axis in wurtzite superlattice vs. distance measured in metal atomic layers (AL) determined for structures with 8 AL for both the well and the barrier thicknesses (i.e. ) : (a) AlN/GaN , (b) GaN/InN; (c) BN/AlN; (d) AlN/InN. Green and blue lines correspond to larger/smaller lattice parameters (i.e. fractionally strained/compressed), respectively. Red lines represent linear slopes of the potential, i.e. electric fields.

Subject

Physics

Keyword

spontaneous polarization, electric fields, nitrides heterostructures

Related Publication

Strak, P.; Kempisty, P.; Sakowski, K.; Piechota, J.; Grzegory, I.; Monroy, E.; Kaminska, A.; Krukowski, S. Spontaneous and Piezo Polarization Versus Polar Surfaces: Fundamentals and Ab Initio Calculations. Materials 2025, 18, 1489. https://doi.org/10.3390/ma18071489 https://doi.org/10.3390/ma18071489 doi: 10.3390/ma18071489

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CC0 Creative Commons Zero 1.0

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