First-Principles Calculations for Insulators at Constant Polarization
نویسندگان
چکیده
منابع مشابه
First-principles calculations for insulators at constant polarization.
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [Phys. Rev. B 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 theoretic...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2006
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.96.056401