Prediction of a stable half-metal ferromagnetic BaCl solid

Abstract

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Point‐Defect‐Induced Half Metal in CrCl3 Monolayer

“…As a consequence, in contrast to the pristine monolayer, the case with a Cr vacancy shows HM nature in both GGA and GGA+U methods(Figure e,d). Local structure change induced electronic variation is important in discovering half metal and similar transition is found in other cases such as BaCl …”

Ba with Unusual Oxidation States in Ba Chalcogenides under Pressure

“…More interestingly, Ba in pressure-induced fluorides shows the attribute of 5p-elements . However, Ba with a 5d occupation in compounds is rather rare. , If these compounds exist, they might exhibit superconductivity and magnetism.…”

Uniaxial pressure induced compensated half metal in Cr‐substituted iron(II) fluoride

“…The previous study on LaMnO 3 indicated that uniaxial pressure leads to nearly degenerate e g states instead of a Jahn–Teller (JT) distortion because uniaxial pressure initiates a structural phase transition . A recent study on BaCl also reported a half metallic state introduced by a structure transition . In Fe 0.5 Cr 0.5 F 2 , although orthorhombic symmetry is remained, finite changes in structure take place under uniaxial pressure.…”