First-Principles Calculations at Constant Polarization

Details First-Principles Calculations at Constant Polarization First-Principles Calculations at Constant Polarization

2005-11-29

arxiv.org/abs/cond-mat/0511711v1

Phys. Rev. Lett. 96, 056401(2006)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.96.056401

We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B {\bf 66}, 104108 (2002)], who designed an approximate method to tackle the same problem, such an approach allows one to map out the energy landscape as a function of polarization, providing a powerful tool for the theoretical investigation of polar materials. We apply our method to a system in which the ionic contribution to the polarization dominates (a broken-inversion-symmetry perovskite), one in which this is not the case (a III-V semiconductor), and one in which an additional degree of freedom plays an important role (a ferroelectric phase of KNO$_3$). We find that while the SRV method gives rather accurate results in the first case, the present approach provides important improvements to the physical description in the latter cases.

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