Theoretical Calculation of ELNES Using First Principles Band Structure Methods

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

First-principles Calculation of the Structure of Mercury

Mercury has perhaps the strangest behavior of any of the metals. Although the other metals in column IIB have an hcp ground state, mercury’s ground state is the body centered tetragonal βHg phase. The most common phase of mercury is the rhombohedral αHg phase, which is stable from 79K to the melting point and meta-stable below 79K. Another rhombohedral phase, γHg, is believed to exist at low te...

Band structure engineering of TiO2 from first-principles calculations

structure and electronic properties of single–walled zigzag bn and b3c2n3 nanotubes using first-principles methods

the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...