We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

This review presents the recent progress in computational materials design, experimental
realization, and control methods of spinodal nanodecomposition under three-and two …

First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …

Systematic investigations of the structural and magnetic properties of single crystal Ga 1− x
Mn x N films grown by metal organic vapor phase epitaxy are presented. High-resolution …

We investigate the relative energetic stability and the magnetic properties of MnO in the
rocksalt (rs), wurtzite (wz), and zinc-blende (zb) structures using density-functional theory …

The sign, magnitude, and range of the exchange couplings between pairs of Mn ions is
determined for (Ga, Mn) N and (Ga, Mn) N: Si with x≲ 3%. The samples have been grown by …

A first-principles density functional theory–generalized gradient approximation DFT-GGA+ U
study of the do** of bulk GaN and its surface with Cr, Mn, and Fe confirms a strong …

Reports of room-temperature ferromagnetism continue to emerge for an ever-growing range
of nanomaterials with a small or even vanishing concentration of magnetic atoms. Dilute …

Monte Carlo techniques play a central role in statistical mechanics approaches for
connecting macroscopic thermodynamic and kinetic properties to the electronic structure of …

The electronic structures in solid-state transition-metal compounds can be represented by
two parameters: the charge-transfer energy (Δ), which is the energy difference between the …