Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

Our economy consistently pushes for the development of increasingly complex materials to
meet the demands of high-efficiency energy conversion and high-performance engineering …

The directed design and discovery of compounds with pre-determined properties is a long-
standing challenge in materials research. We provide a perspective on progress toward …

Black phosphorus is an emerging material in nanoelectronics and nanophotonics due to its
high carrier mobility and anisotropic in-plane properties. In addition, the polymorphism of …

An evolutionary algorithm search in combination with first-principles calculations is
performed to systematically predict the reconstructed surface structures of nonmetallic …

Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly
desirable for the exploration and discovery of new materials out of the infinite chemical …

A total of 87 new monoclinic silicon allotropes are systematically scanned by a random
strategy combined with group and graph theory and high-throughput calculations. The new …

Many routes are developed to prepare ultrastable electrode materials for Li-ion batteries
(LIBs), whereas it is effective but still challenge to design promising ones through exposed …

Utilizing first principle calculations, a novel Si64 silicon allotrope in the I41/amd space group
with tetragonal symmetry (denoted as t‐Si64 below) is proposed in this work. In addition …

By stacking up five novel cagelike structures, three novel three-dimensional (3D) sp 3
bonding networks, named hP24, hP30 and hP36, were predicted in this work for the first …