A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Understanding the direct transformation from graphite to diamond has been a long-standing
challenge with great scientific and practical importance. Previously proposed transformation …

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 …

We report the theoretical prediction of two high-performing hydride superconductors BaSiH8
and SrSiH8. They are thermodynamically stable above pressures of 130 and 174 GPa …

The nucleation of the CSH gel is a complex process, key to controlling the hydration kinetics
and microstructure development of cement. In this paper, a mechanism for the crystallization …

Phase instability poses a serious challenge to the commercialization of formamidinium lead
iodide (FAPbI3)-based solar cells and optoelectronic devices. Here, we combine density …

The discovery of ferroelectricity in both pure and doped HfO 2-based thin films have
revitalized interest in using ferroelectrics for nanoscale device applications. To take …

The known crystal structures of solids often correspond to the most thermodynamically
stable arrangement of atoms. Yet, oftentimes there exist a richly diverse set of alternative …

The structure and superconductivity of WT e 2 under pressure are investigated using ab
initio calculations combined with high-pressure synchrotron x-ray diffraction and Raman …

Carbon nanothread (CNTh) is a “one-dimensional diamond polymer” that combines high
tensile strength and flexibility, but it severely suffers from intrathread disorder. Here, by …