First-principles Electronic Structure Calculations of Topological Insulators

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...

First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2

Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate Be BH4 2 . From total energy calculations, we show that—in contrast to the other boranates and alanates—hydrogen desorption directly to the elements is likely and is at...

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

First principles calculations of the electronic structures of magnetic compounds

First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...