Theoretical Investigation of Thermodynamical and Structural Properties of 3d Liquid Transition Metals Using Different Reference Systems

Table 3

Calculated internal energy (𝐸) due to different local field correction functions like Hartree (HR) [63], Taylor (TR) [64], and Sarkar et al. (SR) [65] of 3d liquid transition metals.

Metal	𝑆(𝑞)	Internal energy (E) in au
		HR [63]	TR [64]	SR [65]	Other [10, 35]
Sc	PYHS	−0.4897	−0.4887	−0.4886	−0.7180
	OCP	−0.5433	−0.5437	−0.5436
	CHS	−0.5570	−0.5548	−0.5580
Ti	PYHS	−0.5286	−0.5299	−0.5290	−0.7247, −0.6593
	OCP	−0.5906	−0.5909	−0.5906
	CHS	−0.6053	−0.6064	−0.6063
V	PYHS	−0.5653	−0.5645	−0.5634	−0.7638, −0.7193
	OCP	−0.6268	−0.6271	−0.6267
	CHS	−0.6458	−0.6439	−0.6445
Cr	PYHS	−0.5544	−0.5570	−0.5550	−0.7841, −0.7162
	OCP	−0.6219	−0.6223	−0.6221
	CHS	−0.6397	−0.6409	−0.6408
Mn	PYHS	−0.4976	−0.5010	−0.4989	−0.7305, −0.6717
	OCP	−0.5699	−0.5702	−0.5700
	CHS	−0.5790	−0.5781	−0.5772
Fe	PYHS	−0.5594	−0.5627	−0.5606	−0.7284, −0.7088
	OCP	−0.6313	−0.6349	−0.6324
	CHS	−0.6501	−0.6528	−0.6508
Co	PYHS	−0.5138	−0.5187	−0.5156	−0.6649, −0.7134
	OCP	−0.4866	−0.4865	−0.4867
	CHS	−0.6042	−0.6114	−0.6078
Ni	PYHS	−0.5241	−0.5289	−0.5261	−0.7971, −0.7257, −0.812
	OCP	−0.5983	−0.6031	−0.6001
	CHS	−0.6190	−0.6198	−0.6200
Cu	PYHS	−0.5312	−0.5353	−0.5327	−0.3779
	OCP	−0.6088	−0.6094	−0.6091
	CHS	−0.6273	−0.6281	−0.6281