8 papers · 1 filter
Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs
Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya +1
Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) d…
Finite temperature electronic structure of Diamond and Silicon
Vaishali Shah, Bhavik Sanghavi, Rahul Ramchandani +2
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen fo…
Angular factor corrections in thin film x-ray diffraction
T. R. S. Prasanna
The current practice of angular (Lorentz, Polarization and absorption (LPA)) corrections in bulk materials for higher angle broad peaks, due to the Kα doublet, are based on the res…
Finite temperature external potential in crystalline solids
T. R. S. Prasanna, M. P. Gururajan
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Wa…
Relation between ab initio molecular dynamics and electron-phonon interaction formalisms
T. R. S. Prasanna
The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fund…
Correct form of the electron wavefunction in periodic solids
T. R. S. Prasanna
The Bloch wavefunction leads either to mathematically impossible consequences or suggests that the ground state energy is a function of size and shape when the geometry of large cr…