John M. Wills

TL;DR: In this article, a theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described, and the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA).

TL;DR: A procedure to assess the precision of DFT methods was devised and used to demonstrate reproducibility among many of the most widely used DFT codes, demonstrating that the precisionof DFT implementations can be determined, even in the absence of one absolute reference code.

TL;DR: In this article, the five different elastic constants of all the hexagonal 4D transition metals (Y, Zr, Tc, and Ru) and the 5d transition metals Re and Os have been calculated by means of first-principles electronic-structure calculations using the full-potential linear muffin-tin orbital method.

TL;DR: This work has studied the structural and elastic properties of TiC, TiN, and TiO by means of accurate first-principles total-energy calculations using the full potential linear muffin-tin orbital method based on the density functional theory.