In the past decade, domain engineered relaxor-PT ferroelectric single crystals, including (1−
x) Pb (Mg 1/3 Nb 2/3) O 3–xPbTiO 3 (PMN–PT),(1− x) Pb (Zn 1/3 Nb 2/3) O 3–xPbTiO 3 (PZN …

Application of semiconductors as electric and optoelectronic devices depends critically on
their dopability. Failure to dope a material, ie, to produce enough free charge carriers …

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the
local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and …

We present a simple procedure to generate first-principles norm-conserving
pseudopotentials, which are designed to be smooth and therefore save computational …

Structural models used in calculations of properties of substitutionally random A 1− x B x
alloys are usually constructed by randomly occupying each of the N sites of a periodic cell …

FERROELECTRIC materials are characterized by a switchable macroscopic polarization.
Most technologically important ferroelectrics are oxides with a perovskite structure. The …

We evaluate the ability of the embedded-atom method (EAM) potentials and the tight-
binding (TB) method to predict reliably energies and stability of nonequilibrium structures by …

Piezoelectric materials, which convert mechanical to electrical energy (and vice versa), are
crucial in medical imaging, telecommunication and ultrasonic devices,. A new generation of …

The first edition of this book, published in 1994, provided an exposition of the LAPW method
and its relationship with other electronic structure approaches, especially Car-Parrinello …

We demonstrate an approach to the development of many-body interatomic potentials for
monoatomic metals with improved accuracy and reliability. The functional form of the …