Advances in Materials Science and Engineering / 2018 / Article / Tab 1

Research Article

Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

Table 1

Calculated energies (in meV per formula unit) of different magnetic states of the chromium chalcogenides. The energy of the lowest state for each material is set to zero for ease of comparison. For PCrSe3, and . For SiCrTe3, . For SiCrTe3, each unit cell contains two Cr atoms; hence, there is only one possible antiferromagnetic state.

CrystalSpace groupLattice constants (Å)A-AFMC-AFMG-AFMFM

PCrSe312 ()088.5046.0027.25
SbCrS362 ()24.073.5015.200
SbCrSe362 ()41.832.4227.950
LaCrS362 ()12.6206.810.43
LaCrSe362 ()13.525.5709.29
CeCrS362 ()014.9334.5113.27
CeCrSe362 ()12.972.202.870
GaCrSe362 ()14.661.0513.640
SiCrTe3148 ()39.870

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