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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electron-momentum dependence of electron-phonon coupling underlies dramatic phonon renormalization in YNi 2 B 2 C

Electron-phonon coupling, i.e., the scattering of lattice vibrations by electrons and vice versa, is ubiquitous in solids and can lead to emergent ground states such as superconductivity and charge-density wave order. A broad spectral phonon line shape is often interpreted as a marker of strong electron-phonon coupling associated with Fermi surface nesting, i.e., parallel sections of the Fermi surface connected by the phonon momentum. Alternatively broad phonons are known to arise from strong atomic lattice anharmonicity. Here, we show that strong phonon broadening can occur in the absence of both Fermi surface nesting and lattice anharmonicity, if electron-phonon coupling is strongly enhanced for specific values of electron-momentum, k. We use inelastic neutron scattering, soft x-ray angle-resolved photoemission spectroscopy measurements and ab-initio lattice dynamical and electronic band structure calculations to demonstrate this scenario in the highly anisotropic tetragonal electron-phonon superconductor YNi 2 B 2 C. This new scenario likely applies to a wide range of compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Materials Data on YNi by Materials Project

NiY crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.88–2.97 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phonon and Thermodynamic Properties in YNi{sub 2}B{sub 2}C and LuNi{sub 2}B{sub 2}C from First-Principles Study

The thermodynamic properties of the tetragonal RNi{sub 2}B{sub 2}C (R=Y, Lu) are investigated by means of the density-functional theory (DFT) and density-functional perturbation theory (DFPT) within the quasiharmonic approximation (QHA). The phonon dispersion curves and phonon total and partial density of states are studied, and it is found that the phonon branches can be divided into three obvious regions: a low-frequency region (LFR), an intermediate-frequency region (IFR), and a high-frequency region (HFR). The temperature dependence of the various quantities including isothermal bulk modulus, thermal expansion coefficient, and heat capacity is obtained, and the variation features of these quantities with temperature are discussed in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The Ce-Ni-Si system as a representative of the rare earth-Ni-Si family: Isothermal section and new rare-earth nickel silicides

The Ce-Ni-Si system has been investigated at 870/1070 K by X-ray and microprobe analyses. The existence of the known compounds, i.e.: Ce{sub 2}Ni{sub 15.8}Si{sub 1.2} (Th{sub 2}Ni{sub 17}-type), Ce{sub 2}Ni{sub 15-14}Si{sub 2-3} (Th{sub 2}Zn{sub 17}-type), CeNi{sub 8.6}Si{sub 2.4} (BaCd{sub 11}-type), CeNi{sub 8.8}Si{sub 4.2} (LaCo{sub 9}Si{sub 4}-type), CeNi{sub 6}Si{sub 6} (CeNi{sub 6}Si{sub 6}-type), CeNi{sub 5}Si{sub 1-0.3} (TbCu{sub 7}-type), CeNi{sub 4}Si (YNi{sub 4}Si-type), CeNi{sub 2}Si{sub 2} (CeGa{sub 2}Al{sub 2}-type), Ce{sub 2}Ni{sub 3}Si{sub 5} (U{sub 2}Co{sub 3}Si{sub 5}-type), Ce{sub 3}Ni{sub 6}Si{sub 2} (Ce{sub 3}Ni{sub 6}Si{sub 2}-type), Ce{sub 3}Ni{sub 4}Si{sub 4} (U{sub 3}Ni{sub 4}Si{sub 4}-type), CeNiSi{sub 2} (CeNiSi{sub 2}-type), ~CeNi{sub 1.3}Si{sub 0.7} (unknown type structure), Ce{sub 6}Ni{sub 7}Si{sub 4} (Pr{sub 6}Ni{sub 7}Si{sub 4}-type), CeNiSi (LaPtSi-type), CeNi{sub 0.8-0.3}Si{sub 1.2-1.7} (AlB{sub 2}-type), ~Ce{sub 2}Ni{sub 2}Si (unknown type structure), ~Ce{sub 4.5}Ni{sub 3.5}Si{sub 2} (unknown type structure), Ce{sub 15}Ni{sub 7}Si{sub 10} (Pr{sub 15}Ni{sub 7}Si{sub 10}-type), Ce{sub 5}Ni{sub 1.85}Si{sub 3} (Ce{sub 5}Ni{sub 1.85}Si{sub 3}-type), Ce{sub 6}Ni{sub 1.4}Si{sub 3.4} (Ce{sub 6}Ni{sub 1.67}Si{sub 3}-type), Ce{sub 7}Ni{sub 2}Si{sub 5} (Ce{sub 7}Ni{sub 2}Si{sub 5}-type) and Ce{sub 3}NiSi{sub 3} (Y{sub 3}NiSi{sub 3}-type) has been confirmed in this section. Moreover, the type structure has been determined for ~Ce{sub 2}Ni{sub 2}Si (Mo{sub 2}NiB{sub 2}-type Ce{sub 2}Ni{sub 2.5}Si{sub 0.5}) and ~Ce{sub 4.5}Ni{sub 3.5}Si{sub 2} (W{sub 3}CoB{sub 3}-type Ce{sub 3}Ni{sub 3-2.7}Si{sub 1-1.3}) and new ternary phases Ce{sub 2}Ni{sub 6.25}Si{sub 0.75} (Gd{sub 2}Co{sub 7}-type), CeNi{sub 7-7.6}Si{sub 6-5.4} (GdNi{sub 7}Si{sub 6}-type) and ~Ce{sub 27}Ni{sub 42}Si{sub 31} (unknown type structure) have been identified in this system. Quasi-binary phases, solid solutions, were detected at 870/1070 K for CeNi{sub 5}, CeNi{sub 3} and CeSi{sub 2}; while no appreciable solubility was observed for the other binary compounds of the Ce-Ni-Si system. As a prolongation of Rare Earth-Ni-Si system’s isostructural rows, LaNi{sub 7}Si{sub 6} and YNi{sub 6.6}Si{sub 6.1} (GdNi{sub 7}Si{sub 6}-type), ScNi{sub 6}Si{sub 6} (YCo{sub 6}Ge{sub 6}-type), NdNi{sub 6}Si{sub 6} (YNi{sub 6}Si{sub 6}-type), (Tb, Ho){sub 2}Ni{sub 15}Si{sub 2} (Th{sub 2}Zn{sub 17}-type), Nd{sub 2}Ni{sub 2.3}Si{sub 0.7} and Sm{sub 2}Ni{sub 2.2}Si{sub 0.8} (Mo{sub 2}NiB{sub 2}-type), Nd{sub 3}Ni{sub 2.55}Si{sub 1.45} (W{sub 3}CoB{sub 3}-type) and (Tb, Dy){sub 7}Ni{sub 50}Si{sub 19} (Y{sub 7}Ni{sub 49}Si{sub 20}-type) compounds were synthesized and investigated. Magnetic properties of the CeNi{sub 6}Si{sub 6}, CeNi{sub 7}Si{sub 6}, CeNi{sub 8.8}Si{sub 4.2}, Ce{sub 6}Ni{sub 7}Si{sub 4}, CeNi{sub 5}Si, Ce{sub 2}Ni{sub 2.5}Si{sub 0.5}, Nd{sub 2}Ni{sub 2.3}Si{sub 0.7} and Dy{sub 7}Ni{sub 50}Si{sub 19} compounds have also been investigated and are presented here. - Highlights: • Ce-Ni-Si isothermal section was obtained at 870/1070 K. • Twenty one known ternary cerium nickel silicides were confirmed in Ce-Ni-Si. • Five new cerium nickel silicides were detected in Ce-Ni-Si. • Eleven new rare earth nickel silicides were detected in R-Ni-Si. • Magnetic properties of eight rare earth nickel silicides were investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The crystal chemistry of ZrSi

Reported here is a revised crystal structure of β–ZrSi (TlI/CrB structure type), correcting the atomic position and bond distances. The Si–Si bond length has been modified substantially from 2.723(6) Å to 2.4411(8) Å. The β-ZrSi single crystals were grown from an arc-melted button, and were characterized using single crystal X-ray diffraction. A survey of the TlI/CrB structure type shows that changes to the nomenclature would be useful, separating it into four chemically distinct subtypes: TlI, CrB, CaSi, and ThCo. β–ZrSi is an example of the CaSi subtype. α-ZrSi crystallizes in the related FeB structure type, which is also divided here into the subtypes FeB, CeSi, and YNi. The effect of electron count on the relative phase stabilities of the CaSi and CeSi subtypes is rationalized with the aid of the Zintl concept and electronic structure calculations in the Linear Muffin-Tin Orbital (LMTO) basis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗