Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …

Understanding the electronic, physical, and chemical properties of metal clusters, for use in
potential applications, is an issue attracting wide attention by large numbers of investigators …

Machine learning of the quantitative relationship between local environment descriptors and
the potential energy surface of a system of atoms has emerged as a new frontier in the …

Perovskite solar cells (PSCs) have received a large amount of research funds due to their
potential as a frontrunner in a new generation of solar cells; consequently, the desire to …

Abstract Development of next-generation gas turbines requires the design and fabrication of
novel high-temperature structural materials capable of operating beyond 1300° C. We …

This article attempts to critically review a rather extended field of ab initio calculations of
mechanical properties of materials. After a brief description of the density functional theory …

In this Letter, the morphology, mechanical properties and electronic structure of single-
walled carbon nanotube are investigated by use of a first-principles cluster method within …

Site substitution of ternary elements in ordered compounds influences the electronic
structure and hence the properties of compounds at the continuous level. The electronic …

In the design of strong solids, especially hard and superhard materials, this review article
attempts to critically cover an extended field of first-principles derived mechanical properties …

The electronic structure and binding energy of a number of TiAl-X alloy systems (X= V, Cr,
Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Hf, Ta, W, Ga, Ge, In or Sb) were calculated using the discrete …