Phase transition of ZrRuP at high temperatures and high pressures

Shirotani, Ichimin; Tachi, Kenji; Ichihashi, Nobuharu; Adachi, Takafumi; Kikegawa, Takumi; Shimomura, Osamu

doi:10.1016/0375-9601(95)00526-9

Cited by 23 publications

(16 citation statements)

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“…It has been speculated that the two-dimensional planar framework of T and TЈ in the TTЈP type structure may play an important role in the superconducting properties. [12][13][14][15][16] As will be shown later, a more detailed explanation must be based on accurate quantummechanical calculations of the electronic structure of these crystals.…”

Section: B X-ray Rietveld Refinementsmentioning

confidence: 99%

“…In recent years, the phosphides and silicides received increased attention because of the interesting superconductivity properties. [12][13][14][15][16][17][18] There are two structure types for TTЈX, both of which are layer structures. The first structure type is hexagonal P6 m2 (Fe 2 [1][2][3][4][5][6][7] The second structure type is referred to as the anti-PbCl 2 type ͑or Co 2 Si), which has the orthorhombic space group Pnma.…”

Section: Introductionmentioning

confidence: 99%

“…Examples are TiRuP, TiPdSi, MnRhSi, ZrFeGe, ZrRhGe, and NbRhGe. 4,[11][12][13][14][15] The orthorhombic phase transforms to the higher-symmetry hexagonal form at high temperatures and pressures. 8 We will refer these two phases as o-TTЈX and h-TTЈX, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure

Wong‐Ng

Ching

et al. 2003

Phys. Rev. B

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The orthorhombic superconductor MoRuP (o-MoRuP) was prepared under high pressure, and its structure was refined using the x-ray Rietveld technique. The grayish-black sample of o-MoRuP is a superconductor with T c ϭ15.5 K and having space group Pnma and lattice parameters aϭ6.03503(16) Å, b ϭ3.85311(8) Å, and cϭ6.94355(17) Å, Vϭ161.463(7) Å. 3 The structure of o-MoRuP is characterized by layers ͑parallel to the ac plane͒ of Mo, Ru, and P atoms. Based on the accurately determined crystal structure, the band structure and the density of states ͑DOS͒ of o-MoRuP were calculated by a first-principles densityfunctional method and compared with those of the isostructural superconductor o-ZrRuP (T c ϭ4 K). It is shown that the high T c in o-MoRuP is directly related to the higher level of the DOS at the Fermi level (E F ) and is traced to be predominantly from the Mo 4d orbitals. The calculated values of the DOS at E F are 0.46 and 0.33 states/eV atom for the Mo and Zr analogs, respectively. The electronic bonding in these two crystals is analyzed in terms of the Mulliken effective charge and the bond order values. The bonding in o-MoRuP differs from that in o-ZrRuP in that there is a short ͑2.44 Å͒ Mo-P bond. The x-ray reference pattern of o-MoRuP prepared using a Rietveld decomposition technique has been submitted to the International Center for Diffraction Data to be included in the Powder Diffraction File.

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Section: B X-ray Rietveld Refinementsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure

Wong‐Ng

Ching

et al. 2003

Phys. Rev. B

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“…Both structures are favorable for the occurrence of superconductivity and thus the main interest in the T T X compounds has concerned their superconducting behavior . ZrRuP is one important member of intermetallic T T X superconductors since it exhibits polymorphism and can adopt either the hexagonal ZrNiAl-type structure (h-ZrRuP) [27,29] or the orthorhombic TiNiSi-type structure (o-ZrRuP) [30,31,33]. The phase transition from the orthorhombic phase to the hexagonal one for ZrRuP occurs at around 3.5 GPa and 1100 • C [33].…”

Section: Introductionmentioning

confidence: 99%

“…ZrRuP is one important member of intermetallic T T X superconductors since it exhibits polymorphism and can adopt either the hexagonal ZrNiAl-type structure (h-ZrRuP) [27,29] or the orthorhombic TiNiSi-type structure (o-ZrRuP) [30,31,33]. The phase transition from the orthorhombic phase to the hexagonal one for ZrRuP occurs at around 3.5 GPa and 1100 • C [33]. h-ZrRuP has the highest superconducting transition temperature (T c ) of 13 K [39] among the hexagonal ZrNiAl-type superconductors.…”

Section: Introductionmentioning

confidence: 99%

Investigating the normal state and superconducting state properties of orthorhombic and hexagonal ZrRuP: A first-principles study

et al. 2019

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We have executed ab initio pseudopotential calculations on the structural, electronic, elastic, mechanical, vibrational, and electron-phonon interaction properties of hexagonal ZrRuP (h-ZrRuP) and orthorhombic ZrRuP (o-ZrRuP). The electronic states of both phases near the Fermi energy are found to be dominated by the d electrons of transition metal atoms, suggesting that they play a more active role in the generation of superconducting state for both phases of ZrRuP. A critical assessment of their elastic and mechanical properties reveals that the lattice of h-ZrRuP is softer than that of o-ZrRuP. A comparison of phonon dispersion curves for both phases indicates that the lower transverse acoustic branch of h-ZrRuP is much softer than that of o-ZrRuP. The soft character of this phonon branch gives rise to strong electron-phonon interaction in h-ZrRuP. Therefore the electron-phonon coupling parameter for h-ZrRuP equals to 1.25 which is considerably larger than the corresponding value of 0.57 for o-ZrRuP. As a consequence, phonon and electron-phonon interaction properties are crucial in making superconducting transition temperature much higher for h-ZrRuP than o-ZrRuP. At the end, the value of this temperature is found to be 12.49 K for h-ZrRuP and 3.89 K for o-ZrRuP which coincide with their experimental values of 12.93 and 3.82 K.

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Phosphides: Solid‐State Chemistry

Pöttgen

Hönle

2005

Encyclopedia of Inorganic Chemistry

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The solid‐state chemistry of phosphides, phosphide oxides, and phosphide halides is reviewed. Phosphorus is outstanding, since no other element approaches phosphorus in the variety of homoatomic connected polyanions formed, as a result of its relatively low electronegativity and stereochemical features. The article covers the various synthesis techniques for solid‐state phosphides, the crystal chemistry, and chemical bonding. Besides the metal‐rich phosphides with pronounced metal–metal bonding, the large family of polyphosphides, which exhibits an unexpected wealth of chemical composition, is discussed. Furthermore, the largely varying magnetic, electronic, and catalytic properties are reviewed.

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Phase transition of ZrRuP at high temperatures and high pressures

Cited by 23 publications

References 4 publications

Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure

Structure and electronic properties of the orthorhombic MoRuP superconductor prepared at high pressure

Investigating the normal state and superconducting state properties of orthorhombic and hexagonal ZrRuP: A first-principles study

Phosphides: Solid‐State Chemistry

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