Pressure-induced magnetic moment abnormal increase in MnFeAl and non-continuing decrease in FeMnAl via first principles.

The magnetism of FeMnAl and MnFeAl compounds are studied by first principles. Evolutions of magnetic moment of FeMnAl display distinct variation trends under pressure, showing three different slopes at different pressure intervals, 0~100 GPa, 100~250 GPa, 250-400 GPa, respectively, and the moment collapses finally at 450 GPa. The magnetic moment of MnFeAl shows an increasing tendency below 40 GPa and decreases subsequently with pressure, and collapses ultimately at about 175 GPa.

Laser cooling of BeCl and BeBr molecules in an ab initio method.

In this study, the feasibility of laser-cooling of BeCl and BeBr molecules is studied using ab initio quantum chemistry. The potential energy curves for the X(2)Σ(+), A(2)Π, and 2(2)Π electronic states of BeCl and BeBr are plotted based on multi-reference configuration interaction plus Davidson corrections (MRCI + Q), and the spin-orbit coupling (SOC) effects are considered at the MRCI + Q level. The calculated spectroscopic parameters agree with the experimental data.