Crystal growth engineering and origin of the weak ferromagnetism in antiferromagnetic matrix of orthochromates from - orbital hybridization.

We report a combined experimental and theoretical study on intriguing magnetic properties of quasiferroelectric orthochromates. Large single crystals of the family of RECrO (RE = Y, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu) compounds were successfully grown. Neutron Laue study indicates a good quality of the obtained single crystals.

Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure.

We investigated the allotropes of tellurium under hydrostatic pressure based on density functional theory calculations and crystal structure prediction methodology. Our calculated enthalpy-pressure and energy-volume curves unveil the transition sequence from the trigonal semiconducting phase, represented by the space group 321 in the range of 0-6 GPa, to the body centered cubic structure, space group 3̄, stable at 28 GPa. In between, the calculations suggest a monoclinic structure, represented by the space group 2/ and stable at 6 GPa, and the β-Po type structure, space group 3̄, stable at 10 GPa.