Electronic structure, first and second order physical properties of MPS: a theoretical study

Tahar Dahame; Bachir Bentria; Houda Faraoun; Ali Benghia; A.H. Reshak

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Electronic structure, first and second order physical properties of MPS₄: a theoretical study

| 10 juin 2016

Materials Science-Poland

Édition 34 (2016): Edition 2 (June 2016)

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Article Category: Research Article

Publié en ligne: 10 juin 2016

Pages: 275 - 285

Reçu: 04 mai 2015

Accepté: 29 avr. 2016

DOI: https://doi.org/10.1515/msp-2016-0060

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Multi cell (2 × 2 × 1) (a) InPS4 and (b) AlPS4.

Band structures, total and partial Dos of InPS4 and AlPS4.

Linear optical properties of InPS4 and AlPS4.

Experimental and theoretical refractive indexes of InPS4 in low frequency region.

Mulliken population analysis.

InPS₄				AlPS₄
Bond	Population	Bond	lengths[ Å]	Bond	Population	Bond	lengths [ Å]
		This work	Exp. [11]			This work	Exp. s[11]
P–S	0.56	2.045	2.53	P–S	0.55	2.056	2.1
In–S	0.43	2.534	2.47	Al–S	0.47	2.266	2.1
In–P	–	3.701	3.60	Al–P	..63.00	2.851	2.8

Piezoelectric coefficients of InPS4 and AlPS4

	InPS₄		AlPS₄
	This work	Exp. [8]	This work
d₁₄	−1.16	8.7±1.5	d₁₄ −73.82
d₁₅	0.71	0.3±1.0	d₂₅ −10.69
d₃₁	6.73	−7.3±1.0	d₃₆ −28.19
d₃₆	12.58	21±1.5

Electronic contribution of each atom.

InPS₄					AlPS₄
Element	s	p	d	Total	DZ	Element	s	p	Total	DZ
S	1.89	4.52	0.00	6.41	−0.41	S	1.89	4.59	6.48	−0.48
P	1.46	2.85	0.00	4.30	+0:70	P	1.46	2.82	4.28	+0:72
In	0.96	1.11	9.99	12.06	+0:94	Al	0.76	1.02	1.78	+1:22

Structural parameters of relaxed lattice and sulphur coordinates.

	Abinit	Castep	Castep	Exp.		Abinit	Castep	Castep	Exp.
InPS₄					AIPS₄
	(LDA)	(LDA)	(GGA)	[11]	[5]	(LDA)	(LDA)	(GGA)	[11]
a [ Å]	5.521	5.554	5.802	5.623	5.60	5.554	5.585	5.700	5.61
b [ Å]	5.521	5.554	5.802	5.623	5.60	5.613	5.582	5.702	5.67
c [ Å]	8.895	8.789	9.193	9.058	9.02	8.960	8.899	11.567	9.05
x	0.3110	0.3114	0.3068	0.3057	[11]	0.2159	0.2148	0.1988	0.200
						0.7736	0.7757	0.7778	0.740
y	0.2496	0.2461	0.2289	0.2389	[11]	0.2749	0.2768	0.2779	0.260
						0.7908	0.7907	0.8013	0.800
z	0.1286	0.1294	0.1327	0.1302	[11]	0.1206	0.1204	0.1000	0.125
						0.6248	0.6242	0.6003	0.630

Refractive indices of InPS4 and AlPS4.

		InPS₄			AlPS₄
	This work			Exp. [9]
	Castep (GGA)	Abinit (LDA)			Castep (GGA)	Abinit (LDA)
	Low ω (≈1.7 eV)
n₍₁₀₀₎(ω)	2.32	2.537	2.446	n₍₁₀₀₎(ω)	2.07	2.135
n(001)(ω)	–	–	–	n(001)(ω)	2.07	2.176
n(001)(ω)	2.38	2.609	2.546	n(001)(ω)	1.95	2.114

Electro-optic and second order optical coefficients of InPS4 and AlPS4 (in pm/V).

	InPS₄		AlPS₄
	This work	Exp.[10]	This work
d₁₄	31.54	28	d₁₄ −1.918
d₁₅	34.84	36	r₄₁ 1.170
r₁₃	−4.12		r₅₂ 0.620
r₄₁	−4.38		r₆₃ 0.260
r₅₁	−3.99
r₆₃	−4.13

Elastic constants of InPS4 and AlPS4 (GPa).

		InPS₄				AlPS₄
	This work			Exp.		This work
C_ij	Castep LDA	Abinit LDA	Literature [9]	Literature [10]	C_ij	Castep LDA	Abinit LDA
C₁₁	44.15	44.03	43.80	43.68	C₁₁	72.11	67.84
C₃₃	39.58	39.44	40.70	40.56	C₂₂	73.79	68.02
C₄₄	23.41	21.97	22.80	22.80	C₃₃	14.06	11.82
C₆₆	16.52	15.78	13.60	13.92	C₄₄	10.41	6.68
C₁₂	8.98	10.31	8.90	9.02	C₅₅	8.76	4.48
C₁₃	25.22	25.55	26.60	23.80	C₆₆	2.36	−1.46
C₁₆	0.89	0.87	0.30	0.80	C₁₂	0.54	−0.30
					C₁₃	9.01	7.93
					C₂₃	10.62	8.50

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Electronic structure, first and second order physical properties of MPS₄: a theoretical study

Article Category: Research Article

Publié en ligne: 10 juin 2016

Pages: 275 - 285

Reçu: 04 mai 2015

Accepté: 29 avr. 2016

DOI: https://doi.org/10.1515/msp-2016-0060

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Mulliken population analysis.

Piezoelectric coefficients of InPS4 and AlPS4

Electronic contribution of each atom.

Structural parameters of relaxed lattice and sulphur coordinates.

Refractive indices of InPS4 and AlPS4.

Electro-optic and second order optical coefficients of InPS4 and AlPS4 (in pm/V).

Elastic constants of InPS4 and AlPS4 (GPa).

Electronic structure, first and second order physical properties of MPS4: a theoretical study

Article Category: Research Article

Publié en ligne: 10 juin 2016

Pages: 275 - 285

Reçu: 04 mai 2015

Accepté: 29 avr. 2016

DOI: https://doi.org/10.1515/msp-2016-0060

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Fig. 1

Fig. 2

Fig. 3

Fig. 4

Mulliken population analysis.

Piezoelectric coefficients of InPS4 and AlPS4

Electronic contribution of each atom.

Structural parameters of relaxed lattice and sulphur coordinates.

Refractive indices of InPS4 and AlPS4.

Electro-optic and second order optical coefficients of InPS4 and AlPS4 (in pm/V).

Elastic constants of InPS4 and AlPS4 (GPa).

Electronic structure, first and second order physical properties of MPS₄: a theoretical study