Transition Metal Pnictide-Halides: A Class of Under-Explored Compounds

Headspith, David A.; Francesconi, M. Grazia

doi:10.1007/s11244-009-9282-5

Cited by 21 publications

(16 citation statements)

References 77 publications

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“…LDA yields significantly better agreement with experimental parameters where available. The optimized lattice parameters agree quite well with earlier studies [13,27]. The elastic constants and the moduli reveal that the compounds under study are relatively soft compared to many other layered ternaries [16 -18, 26, 36 -39].…”

Section: Discussionsupporting

confidence: 86%

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Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study

Hossain

Naqib

2019

Molecular Physics

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Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the α-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions. Pristine TiNX are semiconductors with varying energy gaps and possess attractive properties for potential applications in the fields of optoelectronics, photovoltaics, and thermoelectrics. Alkali metal intercalated TiNCl becomes superconducting at reasonably high temperature in the α-phase. We have revisited the electronic band structure of these compounds using density functional theory (DFT) based first-principles calculations. The atomic species and orbital resolved partial electronic energy density of states are calculated together with the total density of states (TDOS). The structural and elastic properties have been investigated in details for these layered compounds for the first time. The elastic anisotropy has been explored. The optical properties, including energy dependent real and imaginary parts of the dielectric constant, optical conductivity, reflectivity, and loss function of TiNX are studied for the first time. The Debye temperatures of these compounds have been calculated and the related thermal and phonon parameters are discussed. The calculated physical parameters are compared with existing theoretical and experimental results and show fair agreement, where available. All these compounds are found to reflect electromagnetic radiation strongly in the mid ultraviolet region. The elastic properties show high degree of anisotropy. The lattice is highly compressible along the crystallographic c-direction. The effect of halogen atoms on various structural, elastic, electronic, and thermal properties in TiNX are also discussed in detail.

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Section: Discussionsupporting

confidence: 86%

“…Compound [27], where available. The agreement is better compared to earlier theoretical results [13].…”

Section: Tablementioning

confidence: 99%

Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study

Hossain

Naqib

2019

Molecular Physics

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“…In more recent investigations of ZrNF a super-structure with a fivefold enlarged a-axis, comparable to the axis described by Jung and Juza, is discussed [110]. Although the XRD patterns in both reports are similar [1], the crystal structure of ZrNF is finally not yet solved.…”

Section: Further Nitride Halides Of the Group IV Metalsmentioning

confidence: 92%

“…Although many nitride halides of transition elements are known today (for a recent review see Headspith and Francesconi [1]), only the representatives of the group IV metals are interesting for superconductivity so far. These compounds with the general composition MNX and M ¼ Ti, Zr, Hf; X ¼ Cl, Br, I [2] crystallize in two different modifications, namely a-and b-polymorphs [3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Superconducting nitride halides MNX (M = Ti, Zr, Hf; X = Cl, Br, I)

Schurz

Shlyk

Schleid

et al. 2011

Zeitschrift Für Kristallographie

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Abstract. Two different polymorphs of the metal nitride halides MNX (M ¼ Ti, Zr, Hf; X ¼ Cl, Br, I) are known to crystallize in layered structures. The two crystal structures differ in the way 2 1 {X[M 2 N 2 ]X} slabs are stacked along the c-axes. Metal atoms and/or organic molecules can be intercalated into the van-der-Waals gap between these layers. After such an electron-doping via intercalation the prototypic band insulators change into superconductors with moderate high critical temperatures T c up to 25.5 K. This review gathers information on synthesis routes, structural characteristics and properties of the prototypic nitride halides and the derivatives after electron-doping with a focus on superconductivity.

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“…[7][8][9][10] As 2D layered materials, the nitride uorides and the nitride chlorides were studied early. 11 ZrNCl, HfNCl and ZrNBr could be superconducting via lithium or organic molecule intercalation. [12][13][14][15][16] Naturally, it comes to mind that whether layered nitride-halides ThNF and ThNCl can be superconducting or not through intercalation.…”

Section: Introductionmentioning

confidence: 99%