On the ordering in new low gap semiconductors: PtSnS, PtSnSe, PtSnTe. Experimental and DFT studies

Weihrich, Richard; Kurowski, D.; Stückl, A. Claudia; Matar, Samir F.; Rau, F.; Bernert, Thomas

doi:10.1016/j.jssc.2004.03.031

Cited by 18 publications

(20 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…It extends our earlier schemes that were based on the prediction of pyrite (FeS 2 ) related compounds. [9][10][11][12][13][14][15] In a systematic quantum mechanical study, relevant excerpts of the stated energy landscape are depicted for the example of nickel dipnictides. A wellestablished stepwise rough to precise optimization scheme starting from known nickel dipnictide and related structure types should provide a basis for the determination of reliable energy values.…”

Section: Introductionmentioning

confidence: 99%

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

Bachhuber

Rothballer

Sohnel

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn2 (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb2, and the NiAs2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB2 structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases.

show abstract

Section: Introductionmentioning

confidence: 99%

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

Bachhuber

Rothballer

Sohnel

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…As recently shown for the allotropes of phosphorus, these problems can be treated by modern first principles calculations. [1][2][3][4] They are very effective for the prediction of competing structures with equal composition but challenging if they are unequal. 14) and Ch as a chalcogen (S, Se, Te) (cf.…”

Section: Introductionmentioning

confidence: 99%

“…14) and Ch as a chalcogen (S, Se, Te) (cf. [2]). Competing compositions are ordered half antiperovskites (HAP) M 3 T 2 Ch 2 = M 3/2 TCh (e.g.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

Bachhuber

Krach

Furtner

et al. 2015

Journal of Solid State Chemistry

Self Cite

View full text Add to dashboard Cite

“…Among the equiatomic ternary MXCh phases, the examples encountered so far are PtSnS [3], PtSnSe [3], PtSnTe [3], PtGeS [4], PtGeSe [4], PtSiSe [4] and PtSiTe [5]. Except PtSiTe, the crystal structures of these phases can be described as a modification of pyrite-type structure (FeS 2 , space group Pa3), where X and Ch atoms exhibit long-range ordering.…”

Section: Introductionmentioning

confidence: 99%