Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH4 (M=B, Al, Ga)

doi:10.1007/s40195-015-0281-1

Abstract

Abstract:

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH₄ (M=B, Al, Ga) for five different crystal structures, namely hexagonal (P6₃mc), tetragonal (P4₂/nmc), tetragonal (P42₁c), orthorhombic (Pnma) and monoclinic (P2₁/c). Among the considered structures, tetragonal (P42₁c) phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal (P42₁c) to monoclinic (P2₁/c) phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.

Key words: Ab initio calculations, Crystal structure, Phase transitions, Electronic structure, Mechanical properties

Santhosh Manoharan, Rajeswarapalanichamy Ratnavelu, Sudhapriyanga Ganesapandian, Kanagaprabha Shanmugam, Iyakutti Kombiah. Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH₄ (M=B, Al, Ga)[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(8): 975-983.

Figures/Tables 12

References 31

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Parameter	P6₃mc		P42₁c		P4₂/nmc		Pnma		P2₁/c
Parameter	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA
V ₀ (Å³)	117.02	102.33	204.15	188.24	142.31	129.31	112.90	109.72	165.26	194.84
a (Å)	4.412	4.219	5.677	5.526	4.7198	4.5715	4.2308	4.1907	4.0888	4.3194
a (Å)	4.412	4.219	4.9919^a	5.526	4.9775^a	4.5715	4.2308	4.1907	4.0888	4.3194
b (Å)	4.412	4.219	5.677	5.526	4.7198	4.5715	5.1159	5.0675	6.5929	6.9648
b (Å)	4.412	4.219	4.9919^a	5.526	4.9775^a	4.5715	5.1159	5.0675	6.5929	6.9648
c (Å)	6.942	6.638	6.335	6.166	6.3882	6.1875	5.2159	5.1665	6.6063	6.9790
c (Å)	6.942	6.638	7.0273^a	6.166	7.0021^a	6.1875	5.2159	5.1665	6.6063	6.9790
β									110.12	110.12
ρ (electrons/Å³)	0.0683	0.0781	0.0392	0.0425	0.0562	0.0619	0.0708	0.0729	0.0484	0.0411
E _coh (eV)	16.428	17.064	17.246	17.712	17.032	17.573	15.269	15.791	16.878	17.352
ΔH (eV)	-20.778	-21.612	-21.596	-22.259	-21.382	-22.121	-19.619	-20.338	-21.228	-21.898
B ₀ (GPa)	18.72	14.12	5.54	4.32	14.74	15.94	22.62	23.6	8.3	10.56
B ₀ (GPa)	18.72	14.12	6.4^a	4.32	12.2^a	15.94	22.62	23.6	8.3	10.56
B ₀′	5.721	5.72	5.724	5.724	5.206	5.205	6.206	5.724	6.2	6.204
B ₀′	5.721	5.72	5.2^a	5.724	4.9^a	5.205	6.206	5.724	6.2	6.204

Parameter	P6₃mc		P42₁c		P4₂/nmc		Pnma		P2₁/c
Parameter	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA
V ₀ (Å³)	117.02	102.33	204.15	188.24	142.31	129.31	112.90	109.72	165.26	194.84
a (Å)	4.412	4.219	5.677	5.526	4.7198	4.5715	4.2308	4.1907	4.0888	4.3194
a (Å)	4.412	4.219	4.9919^a	5.526	4.9775^a	4.5715	4.2308	4.1907	4.0888	4.3194
b (Å)	4.412	4.219	5.677	5.526	4.7198	4.5715	5.1159	5.0675	6.5929	6.9648
b (Å)	4.412	4.219	4.9919^a	5.526	4.9775^a	4.5715	5.1159	5.0675	6.5929	6.9648
c (Å)	6.942	6.638	6.335	6.166	6.3882	6.1875	5.2159	5.1665	6.6063	6.9790
c (Å)	6.942	6.638	7.0273^a	6.166	7.0021^a	6.1875	5.2159	5.1665	6.6063	6.9790
β									110.12	110.12
ρ (electrons/Å³)	0.0683	0.0781	0.0392	0.0425	0.0562	0.0619	0.0708	0.0729	0.0484	0.0411
E _coh (eV)	16.428	17.064	17.246	17.712	17.032	17.573	15.269	15.791	16.878	17.352
ΔH (eV)	-20.778	-21.612	-21.596	-22.259	-21.382	-22.121	-19.619	-20.338	-21.228	-21.898
B ₀ (GPa)	18.72	14.12	5.54	4.32	14.74	15.94	22.62	23.6	8.3	10.56
B ₀ (GPa)	18.72	14.12	6.4^a	4.32	12.2^a	15.94	22.62	23.6	8.3	10.56
B ₀′	5.721	5.72	5.724	5.724	5.206	5.205	6.206	5.724	6.2	6.204
B ₀′	5.721	5.72	5.2^a	5.724	4.9^a	5.205	6.206	5.724	6.2	6.204

Parameter	P6₃mc		P42₁c		P42/nmc		Pnma		P2₁/c
Parameter	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA
V ₀ (Å³)	168.34	148.93	262.22	241.20	205.29	200.71	95.05	88.09	307.05	272.88
V ₀ (Å³)	168.34	148.93	262.22	241.20	205.29	200.71	107.39^a	88.09	307.05	272.88
a (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	9.995	3.895	5.027	4.833
a (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	9.4708^a	3.895	5.027	4.833
b (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	5.831	4.710	8.105	7.7925
b (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	5.9075^a	4.710	8.105	7.7925
c (Å)	7.8363	7.5227	6.886	6.697	7.218	7.164	7.925	4.802	7.808	7.8124
c (Å)	7.8363	7.5227	6.886	6.697	7.218	7.164	7.6779^a	4.802	7.808	7.8124
β									110.16	110.16
ρ (electrons/Å³)	0.0475	0.0537	0.0305	0.0331	0.0389	0.0398	0.0841	0.0908	0.0261	0.0293
ρ (electrons/Å³)	8.948	8.647	8.911	9.373	9.622	9.182	7.219	7.326	9.453	8.974
E _coh (eV)	-13.298	-13.764	-13.799	-13.972	-14.299	-14.287	-11.569	-12.442	-13.803	-14.09
ΔH (eV)	11.98	7.4	8.64	10.09	5.65	4.24	8.99	44.47	8.6	18.4
B ₀ (GPa)	11.98	7.4	8.64	10.09	5.65	4.24	9.2^b	44.47	8.6	18.4
B ₀′	6.202	6.202	6.203	6.205	5.61	5.61	6.171	7.069	5.72	5.72
B ₀′	6.202	6.202	6.203	6.205	5.61	5.61	5.2^b	7.069	5.72	5.72

Parameter	P6₃mc		P42₁c		P42/nmc		Pnma		P2₁/c
Parameter	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA
V ₀ (Å³)	168.34	148.93	262.22	241.20	205.29	200.71	95.05	88.09	307.05	272.88
V ₀ (Å³)	168.34	148.93	262.22	241.20	205.29	200.71	107.39^a	88.09	307.05	272.88
a (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	9.995	3.895	5.027	4.833
a (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	9.4708^a	3.895	5.027	4.833
b (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	5.831	4.710	8.105	7.7925
b (Å)	4.9805	4.7812	6.171	6.002	5.333	5.293	5.9075^a	4.710	8.105	7.7925
c (Å)	7.8363	7.5227	6.886	6.697	7.218	7.164	7.925	4.802	7.808	7.8124
c (Å)	7.8363	7.5227	6.886	6.697	7.218	7.164	7.6779^a	4.802	7.808	7.8124
β									110.16	110.16
ρ (electrons/Å³)	0.0475	0.0537	0.0305	0.0331	0.0389	0.0398	0.0841	0.0908	0.0261	0.0293
ρ (electrons/Å³)	8.948	8.647	8.911	9.373	9.622	9.182	7.219	7.326	9.453	8.974
E _coh (eV)	-13.298	-13.764	-13.799	-13.972	-14.299	-14.287	-11.569	-12.442	-13.803	-14.09
ΔH (eV)	11.98	7.4	8.64	10.09	5.65	4.24	8.99	44.47	8.6	18.4
B ₀ (GPa)	11.98	7.4	8.64	10.09	5.65	4.24	9.2^b	44.47	8.6	18.4
B ₀′	6.202	6.202	6.203	6.205	5.61	5.61	6.171	7.069	5.72	5.72
B ₀′	6.202	6.202	6.203	6.205	5.61	5.61	5.2^b	7.069	5.72	5.72

Parameter	P6₃mc		P42₁c		P42/nmc		Pnma		P2₁/c
Parameter	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA	GGA	LDA
V ₀ (Å³)	162.77	141.94	258.26	239.48	204.89	165.91	95.05	88.09	159.44	117.29
V ₀ (Å³)	162.77	141.94	258.26	239.48	204.89	165.91	104.36^a	88.09	159.44	117.29
a (Å)	4.925	4.7052	6.1398	5.9872	5.3295	5.703	9.995	3.895	4.0402	3.6471
a (Å)	4.925	4.7052	6.1398	5.9872	5.3295	5.703	9.4928^a	3.895	4.0402	3.6471
b (Å)	4.925	4.7052	6.1398	5.9872	5.3295	5.703	5.831	4.709	6.5145	5.8808
b (Å)	4.925	4.7052	6.1398	5.9872	5.3295	5.703	5.7726^a	4.709	6.5145	5.8808
c (Å)	7.749	7.403	6.851	6.681	7.2135	7.719	7.925	4.802	6.5278	5.8928
c (Å)	7.749	7.403	6.851	6.681	7.2135	7.719	7.6179^a	4.802	6.5278	5.8928
β									110.10	110.10
ρ (electrons/Å³)	0.0491	0.0564	0.0309	0.0334	0.0390	0.0482	0.0842	0.0908	0.0501	0.0682
E _coh (eV)	12.662	11.202	13.508	11.857	13.289	11.727	11.687	10.544	12.924	11.629
ΔH (eV)	-14.455	-15.317	-15.301	-15.973	-15.082	-15.842	-13.479	-14.659	-14.717	-15.745
B ₀ (GPa)	14.32	19.44	9.58	7.56	4.64	6.88	8.08	35.91	8.07	9.86
B ₀′	5.73	5.724	5.724	5.66	6.208	6.206	6.205	6.209	5.63	5.11

Investigation of Structural, Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH₄ (M=B, Al, Ga)

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Compound	C ₁₁	C ₁₂	C ₁₃	C ₃₃	C ₄₄	C ₆₆	B	G	B/G	E	ν	H
RbBH₄
GGA	3.4	2.3	4.7	19.78	1.08	2.17	5.55	1.86	2.984	5.02	0.4035	0.115
LDA	2.98	3.21	4.66	22.47	0.99	2.11	5.94	1.88	3.159	5.10	0.4185	0.097
RbAlH₄
GGA	9.18	4.11	3.31	19.29	1.34	2.58	6.57	2.85	2.305	7.46	0.3093	0.362
LDA	8.33	5.68	5.29	21.61	2.22	3.16	7.84	3.00	2.613	7.98	0.4054	0.179
RbGaH₄
GGA	6.68	5.38	4.88	19.70	6.28	6.16	7.04	4.93	1.427	11.99	0.4461	0.148
LDA	7.32	6.11	4.10	25.11	5.9	7.21	7.59	5.49	1.383	13.27	0.4549	0.137

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Compound	Density of hydrogen (g/cm³)	Hydrogen content (wt%)
RbBH₄	0.0491	4.019
RbAlH₄	0.0383	3.462
RbGaH₄	0.0388	2.532

Compound	Density of hydrogen (g/cm³)	Hydrogen content (wt%)
RbBH₄	0.0491	4.019
RbAlH₄	0.0383	3.462
RbGaH₄	0.0388	2.532