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Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate
Kyungwha Park, Mark R. Pederson, Tunna Baruah +7
It has been shown within density-functional theory that in Mn-acetate there are effects due to disorder by solvent molecules and a coupling between vibrational and electroni…
Tight-binding study of structure and vibrations of amorphous silicon
J. L. Feldman, N. Bernstein, D. A. Papaconstantopoulos +1
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the intera…
A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers
B. J. Powell, T. Baruah, N. Bernstein +4
We report first principles density functional calculations for hydroquinone (HQ), indolequinone (IQ) and semiquinone (SQ). These molecules are believed to be the basic building blo…