First Principles Study of Cerium Monochalcogenides

Table 1

Calculated lattice parameter 𝑎₀ (in Å), bulk modulus 𝐵₀ (in GPa), pressure derivative of the bulk modulus 𝐵^′, and magnetic moment (in 𝜇_𝐵/Ce) for CeS, CeSe, and CeTe.

Material	𝑎 (Å)	𝐵0 (GPa)	𝐵^′	𝜇 (𝜇𝐵/Ce)
CeS
Theory (this work, NM)	5.68	88.4	4.65
Theory (this work, FM)	5.68	85.4	5.16	0.01, 1.15 [16]
Theory (this work, AFM)	5.69	85.0	5.29	0.01, 1.42 [16]
Theory [17]	5.73	87.0	4.83
Theory [13]	5.78	96.0	4.70
Exp. [18]	5.77	82.0	2.2	0.31 [10]
CeSe
Theory (this work, NM)	5.91	75.1	4.62
Theory (this work, FM)	5.92	66.9	4.89	0.51, 1.12 [16]
Theory (this work, AFM)	5.92	67.0	4.98	0.52, 1.47 [16]
Theory [17]	5.96	74.4	4.77
Theory [13]	5.98	83.4	5.20
Exp. [18]	5.99	76.0	5.00	0.45 [10]
CeTe
Theory (this work, NM)	6.32	57.3	4.62
Theory (this work, FM)	6.35	51.4	4.44	0.98, 1.28 [16]
Theory (this work, AFM)	6.35	51.0	4.52	0.97, 1.36 [16]
Theory [17]	6.36	58.2	5.15
Theory [13]	6.34	68.3	4.80	1.38 [5], 0.08 [19]
Exp. [20]	6.36	52.8	13.6	0.66 [10]