First principles calculations to probe electronic response of lithium tetraborate

The Electronic Structure and Secondary Pyroelectric Properties of Lithium Tetraborate

We review the pyroelectric properties and electronic structure of Li₂B₄O₇(110) and Li₂B₄O₇(100) surfaces. There is evidence for a pyroelectric current along the [110] direction of stoichiometric Li₂B₄O₇ so that the pyroelectric coefficient is nonzero but roughly 10³ smaller than along the [001] direction of spontaneous polarization. Abrupt decreases in the pyroelectric coefficient along the [11...

First principles calculations of the electronic structures of magnetic compounds

Structural, electronic, and optical properties of NiAl3: First-principles calculations

We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the F...

Electronic States of Sulfur Doped TiO2 by First Principles Calculations

Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Graduate School of Engineering, Department of Materials Science, Tohoku University, Sendai 980-8579, Japan Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Multidisciplinary Research fo...

Accurate atomistic first-principles calculations of electronic stopping

We show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative...