Advances in the accuracy and efficiency of first-principles electronic structure calculations
have allowed detailed studies of the energetics of materials under high pressures. At the …

The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-
V nitrides AlN, GaN, and InN are studied ab initio using the Berry-phase approach to …

Decades of experimental and theoretical studies have brought some useful insights about
what defines resistance to amorphization by radiation damage; however, the problem is still …

Ab initio plane-wave electronic structure calculations are widely used in the study of bulk
materials. A technique for the projection of plane-wave states onto a localized basis set is …

III-V semiconductors have high mobility and will be used in field effect transistors with the
appropriate gate dielectric. The dielectrics must have band offsets over 1 eV to inhibit …

This book summarizes the present state of knowledge on the microscopic behavior of oxide
surfaces. It includes classical approaches, introduces the concept of ionicity, and describes …

Self-consistent linear muffin-tin-orbital band-structure calculations are used to investigate
the optical and structural properties of III-V semiconducting nitrides under hydrostatic …

The high-pressure behavior of optical phonons in wurtzite zinc oxide (w− ZnO) is studied
using room-temperature Raman spectroscopy and ab initio calculations based on a plane …

The average valence, V alO, of the oxygen anions in the perovskite oxide BaTiO 3, was
found using O1s photoelectron spectra to be− 1.55. This experimental result is close to the …

Coupling charge impurity scattering effects and charge‐carrier modulation by do** can
offer intriguing opportunities for atomic‐level control of resistive switching (RS) …