FP-APW+lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr3 (A=As, Sb and Bi) under pressure effect

Hichour, M.; Khenata, R.; Rached, D.; Hachemaoui, M.; Bouhemadou, A.; Reshak, A.H.; Semari, F.

doi:10.1016/j.physb.2010.01.069

Cited by 26 publications

(14 citation statements)

References 42 publications

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“…17 First-principle calculations have been reported for some of the mentioned compounds, largely to assess specific properties such as their elastic behavior and optical response. [20][21][22][23][24][25][26][27][28][29][30] Our survey should be useful in interpretation of those results, by connecting their computed properties to similarities and differences in their electronic structures.…”

Section: Reported Antiperovskitesmentioning

confidence: 95%

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Goh

Pickett

2018

Phys. Rev. B

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The few reported members of the antiperovskite structure class Ae3P nAP nB of alkaline earth (Ae = Ca,Sr,Ba) pnictides (P n = N,P,As,Sb,Bi) compounds are all based on the B-site anion P nB=N. All fit can be categorized as narrow gap semiconductors, making them of interest for several reasons. Because chemical reasoning suggests that more members of this class may be stable, we provide here a density functional theory (DFT) based survey of this entire class of 3 × 5 × 5 compounds. We determine first the relative energetic stability of the distribution of pairs of P n ions in the A and B sites of the structure, finding that the B site always favors the small pnictogen anion. The trends of the calculated energy gaps with Ae cation and P n anions are determined, and we study effects of spin-orbit coupling as well as two types of gap corrections to the conventional DFT electronic spectrum. Because there have been suggestions that this class harbors topological insulating phases, we have given this possibility attention and found that energy gap corrections indicate the cubic structures will provide at most a few topological insulators. Structural instability is addressed by calculating phonon dispersion curves for a few compounds, with one outcome being that distorted structures should be investigated further for thermoelectric and topological character. Examples of the interplay between spin-orbit coupling and strain on the topological nature are provided. A case study of Ca3BiP including the effect of strain illustrates how a topological semimetal can be transformed into topological insulator and Dirac semimetal.

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Section: Reported Antiperovskitesmentioning

confidence: 95%

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Goh

Pickett

2018

Phys. Rev. B

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“…Hichour et al, in 2010, studied pressure dependent elastic, electronic, and optical properties of ANSr 3 (A = As, Sb, and Bi) antiperovskites materials [32]. The authors used EV-GGA potential to improve the band gaps of these materials and achieved 0.84, 0.55, and 0.36 eV for AsNSr 3 , SbNSr 3 , and BiNSr 3 , respectively.…”

Section: Journal Of Chemistrymentioning

confidence: 99%

“…Moreover, the presence of small band gaps in many antiperovskites makes them good candidates for optical devices. The available literature on these compounds shows that researchers around the globe are taking keen interest in the optical properties of antiperovskites [17,31,32].…”

Section: Introductionmentioning

confidence: 99%

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

Bilal

Jalali-Asadabadi

Ahmad

et al. 2015

Journal of Chemistry

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We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials. The antiperovskite materials have perovskite type structure with the positions of cations and anions interchanged. The electronic structures are used to explain different physical properties of materials; therefore it is crucial to understand band structures and densities of states of materials for their effective use in technology. The theoretical results of the electronic structure of antiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research done so far on these materials. The important physical properties of these compounds like magnetic properties and superconductivity are also highlighted. Nevertheless the thermoelectric properties of these materials are still unexplored except for a few reports which suggest that antiperovskite materials may be potential candidates for thermoelectric generators.

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“…The electronic properties of Sr3AsN have been reported in most of the studies by using PBE functional [10,11]. Since PBE functional underestimate bandgap about 50% of the experimental value [15], the reported bandgap value is ~0.5-0.8 [10,11]. From the above circumstances, it is very interesting to study the structural stability, precise electronic structure and transport properties of Sr3AsN.In the present work, we study the structural stability from lattice dynamics, energetic stability from formation energy and free energy calculation, precise electronic structure by using PBE and different version of BJ potential [16], electron and phonon transport properties.…”

mentioning

confidence: 99%

DFT based study on structural stability and transport properties of Sr₃AsN: A potential thermoelectric material

Haque

2019

J. Mater. Res.

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FP-APW+lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr3 (A=As, Sb and Bi) under pressure effect

Cited by 26 publications

References 42 publications

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

DFT based study on structural stability and transport properties of Sr₃AsN: A potential thermoelectric material

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FP-APW+lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr3 (A=As, Sb and Bi) under pressure effect

Cited by 26 publications

References 42 publications

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material

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DFT based study on structural stability and transport properties of Sr₃AsN: A potential thermoelectric material