The heat of formation and band gap are important properties of halide double perovskites,
which can dictate the range of application. However, traditional laborious experiments and …

Significant thoughtful research is really necessary to improve the patient outcomes and
reduce the social and financial burdens associated with implant failure. The primary focus of …

Spinel oxides have attracted extensive attention due to their unique physical, chemical,
optical, and electronic properties with their applications in lithium batteries, photocatalysts …

The band gap is a key parameter in semiconductor materials that is essential for advancing
optoelectronic device development. Accurately predicting band gaps of materials at low cost …

Implementation on rapid and accurate bandgap prediction has great practical implications
for a range of applications. While quantum mechanical computations are enormously …

热电材料是环境友好型能源转换材料, 涉及的体系十分多样. 其性能优化是一个多参数协调的
复杂问题, 一直是研究者们关注的热点. 虽然热电的计算模拟方法和实验方法发展迅速 …

The conventional approach to exploring suitable dielectrics for future logic and memory
devices relies on first-principle calculations, which are expensive and time-consuming. In …

Thermoelectric materials can be utilized to build devices that convert waste heat to power or
vice versa. In the literature, the best-known thermoelectrics, however, are based on rare …

The formal spinel oxides AB2O4 can have 5 329 configurations by substituting A and B with
73 elements. The first-principles method was applied to calculate the formation energies and …

In the research on the performance of magnesium alloy materials as medical implant
materials, which is generally measured by plenty of mechanical experiments and corrosion …