Electronic Structure and Momentum Density of BaO and BaS

Table 1

The unconvoluted theoretical (DFT-PBE, DFT-B3PW, HF, and Ionic) and experimental Compton profiles for BaO and BaS. The experimental errors at few points are also presented, and all profiles are normalized to the free atom area.

𝑝𝑧  (a.u.)	J (𝑝𝑧) in e/a.u.
	BaO					BaS
	DFT-PBE	DFT-B3PW	HF	Ionic	Experiment	DFT-PBE	DFT-B3PW	HF	Ionic	Experiment
0.0	12.516	12.626	12.605	13.775	12.498±0.050	14.410	14.417	14.412	15.455	14.718 ± 0.053
0.1	12.419	12.528	12.508	13.275	12.400	14.290	14.296	14.291	15.119	14.567
0.2	12.271	12.377	12.358	12.333	12.148	14.094	14.101	14.096	14.499	14.259
0.3	12.023	12.125	12.107	11.509	11.786	13.656	13.663	13.659	13.702	13.791
0.4	11.613	11.709	11.693	10.890	11.339	13.242	13.249	13.247	13.073	13.148
0.5	11.079	11.167	11.155	10.362	10.804	12.519	12.526	12.527	12.273	12.347
0.6	10.434	10.511	10.504	9.792	10.181	11.739	11.746	11.750	11.363	11.450
0.7	9.715	9.777	9.776	9.176	9.496	10.847	10.854	10.861	10.436	10.539
0.8	8.957	9.002	9.008	8.525	8.791	9.913	9.920	9.929	9.521	9.668
1.0	7.472	7.476	7.494	7.286	7.426±0.037	8.141	8.148	8.163	7.918	8.081±0.037
1.2	6.200	6.163	6.186	6.250	6.225	6.708	6.712	6.722	6.638	6.798
1.4	5.307	5.248	5.266	5.483	5.371	5.932	5.932	5.932	5.921	5.933
1.6	4.719	4.662	4.670	4.922	4.786	5.368	5.367	5.362	5.375	5.288
1.8	4.314	4.267	4.268	4.494	4.341	4.966	4.965	4.960	4.983	4.915
2.0	4.005	3.966	3.965	4.149	4.023±0.027	4.638	4.637	4.633	4.662	4.627±0.028
3.0	2.781	2.769	2.767	2.826	2.811±0.022	3.268	3.268	3.267	3.291	3.260±0.022
4.0	1.887	1.884	1.883	1.902	1.986±0.018	2.207	2.207	2.207	2.223	2.270±0.018
5.0	1.394	1.393	1.393	1.404	1.391±0.014	1.602	1.602	1.602	1.611	1.653±0.015