Theoretical Investigations of Structural Phase Transitions and Magnetic, Electronic and Thermal Properties of DyNi: Under High Pressures and Temperatures

Table 2

Optimized results for equilibrium lattice constants “𝑎” (Bohr), 𝑎/𝑐 ratio, unit cell volumes 𝑉₀ (Bohr³), and bulk modulus 𝐵₀ (GPa) and its first order pressure derivative.

Structure	Results	Lattice constants			𝑎/𝑐 ratio	𝑉0	𝐵0	𝐵^′0
		𝑎	𝑏	𝑐
FeB	Present work	13.44	7.96	10.27	1.31	1098.16	72.05	4.63
	Expt. [6]	13.27	7.89	10.28	1.29	1074.75
CrB	Present work	7.09	19.42	7.86	0.90	1081.55*	71.61	4.18
CsCl	Present work	6.37			—	1031.96*	74.33	4.68
NaCl	Present work	10.41			—	1127.80*	66.92	4.65
Transition pressure 𝑃𝑇 (GPa)
𝑃𝑇1 (FeB → CsCl)		Present work		18.39 GPa		Expt.	—
𝑃𝑇2 (CrB → CsCl)		Present work		14.07 GPa		Expt.	—

^∗𝑉₀ corresponds to supercell volume.