NMR study of the electronic structure in titanium niobium dihydride

Nowak, B.; Żogał, O.J.; Minier, M.

doi:10.1088/0022-3719/12/21/023

Cited by 21 publications

(1 citation statement)

References 14 publications

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“…Investigations of the electronic structures of stoichiometric and substoichiometric transition metal dihydrides by means of transition metal and proton NMR measurements have been performed by, among others, Nowak et al (1979Nowak et al ( , 1982, Żogał and Idziak (1981), Nowak and Minier (1984), Niedźwiedź et al (1993) and Żogał et al (1999). A theoretical analysis of the nuclear spin-lattice relaxation rates for ScH 2 , TiH 2 , VH 2 and NbH 2 based on LAPW bandstructure calculations has led to good agreement for the first two and to only fair agreement for the latter two dihydrides ( Żogał et al 1996).…”

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confidence: 99%

First-principles investigations of transition metal dihydrides, TH₂: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

Wolf¹,

Herzig

2000

J. Phys.: Condens. Matter

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Self-consistent full-potential linearized augmented-plane-wave (LAPW) band-structure calculations are performed for the fluorite-type dihydrides ScH2, TiH2, VH2, YH2, ZrH2 and NbH2 as well as for the tetragonal low-temperature phases of TiH2 and ZrH2. For all compounds studied which show metallic behaviour, band structures, densities of states, electron densities and the total-energy minima with respect to the lattice parameters are computed. Additionally, the bulk moduli for the cubic phases are given. Good agreement with experimental data is found where they are available. The results obtained confirm previous interpretations of the tetragonal distortion of the cubic unit cell as a Jahn-Teller-type effect and show how the electron densities of the tetragonally distorted phases depend on the splitting of states near the Fermi level. The total-energy curves for TiH2 and ZrH2 as functions of the c/a ratios show two minima each, of which only the ones for c/a<1 have been observed experimentally.

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Section: Introductionmentioning

confidence: 99%

First-principles investigations of transition metal dihydrides, TH₂: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

Wolf¹,

Herzig

2000

J. Phys.: Condens. Matter

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¹H‐NMR Studies of the System Ta_1−xTi_xH_y, 0 ≤ x ≤ 0.3, 0 < y ≤ 0.9. Magnetic Susceptibility and Knight Shift

Richter

Weiß

1988

Ber Bunsenges Phys Chem

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The magnetic susceptibility χ and the 1H‐Knight shift KH of the b.c.c. system Ta1−xTixHy, (0 ≤ x ≤ 0.3, 0 < y ≤ 0.9) was studied by high resolution 1H nuclear magnetic resonance spectroscopy at T = 160°C. Moreover temperature dependent measurements of these properties were carried out for x = 0.0 and x = 0.1 within a temperature range of about 150 K in the α‐phase of the alloys. The molar magnetic susceptibility χM(x, y) depends only upon the valence electron concentration and the rigid band model is a very satisfying approximation. On the contrary, the 1H‐Knight shift KH(x, y) is strongly influenced by the titanium atoms and the rigid band model fails. The temperature dependence of χ(T) and KH(T) suggest that the Ti‐3d‐wave‐functions produce a negative hyperfine field at the proton sites which differs in sign from that of the Ta‐5d‐wave‐functions. There are pronounced similarities between the systems Ta1−xTixHy, and Nb1−xTixHy.

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NMR studies of electronic structure and hydrogen diffusion in transition metal hydrides

Bowman

1985

Hyperfine Interact

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NMR study of the electronic structure in titanium niobium dihydride

Cited by 21 publications

References 14 publications

First-principles investigations of transition metal dihydrides, TH₂: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

First-principles investigations of transition metal dihydrides, TH₂: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

¹H‐NMR Studies of the System Ta_1−xTi_xH_y, 0 ≤ x ≤ 0.3, 0 < y ≤ 0.9. Magnetic Susceptibility and Knight Shift

NMR studies of electronic structure and hydrogen diffusion in transition metal hydrides

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NMR study of the electronic structure in titanium niobium dihydride

Cited by 21 publications

References 14 publications

First-principles investigations of transition metal dihydrides, TH2: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

First-principles investigations of transition metal dihydrides, TH2: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

1H‐NMR Studies of the System Ta1−xTixHy, 0 ≤ x ≤ 0.3, 0 < y ≤ 0.9. Magnetic Susceptibility and Knight Shift

NMR studies of electronic structure and hydrogen diffusion in transition metal hydrides

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First-principles investigations of transition metal dihydrides, TH₂: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

First-principles investigations of transition metal dihydrides, TH₂: T = Sc, Ti, V, Y, Zr, Nb; energetics and chemical bonding

¹H‐NMR Studies of the System Ta_1−xTi_xH_y, 0 ≤ x ≤ 0.3, 0 < y ≤ 0.9. Magnetic Susceptibility and Knight Shift