Electronic structure and magnetic susceptibility of the different structural modifications of Ti, Zr, and Hf metals

Bakonyi, I.; Ebert, H.; Liechtenstein, A. I.

doi:10.1103/physrevb.48.7841

Cited by 74 publications

(71 citation statements)

References 47 publications

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“…Zr agree quite well with those calculated for cubic phases of these metals [8] and are quite different from those of the stable crystalline phases (hcp) of TEs. This result is plausible since the amorphous atomic arrangement is incompatible with the anisotropy of the hcp lattice.…”

Section: Introductionsupporting

confidence: 70%

“…The magnetic susceptibility was measured with a SQUID magnetometer MPMS [10] in a magnetic field B ≤ 5.5 T over the temperature range of 5-300 K. The Young's modulus, E, was cal- Table 1 The parameters of amorphous Ti, Zr and Hf compared with those for different crystalline phases of the same metals. The values for N(EF), exp and p of ␣(hcp) and fcc phase (calculated) are taken from [8]. technique at room temperature [7].…”

Section: Methodsmentioning

confidence: 99%

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Properties and atomic structure of amorphous early transition metals

Ristić

Babić

Pajić

et al. 2010

Journal of Alloys and Compounds

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Section: Introductionsupporting

confidence: 70%

Section: Methodsmentioning

confidence: 99%

Properties and atomic structure of amorphous early transition metals

Ristić

Babić

Pajić

et al. 2010

Journal of Alloys and Compounds

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“…The χ so term is a relativistic correction to the susceptibility, and it has been shown [6,7], that χ so is a higher order term as compared with χ spin and χ orb , and its value was estimated to be much smaller than the other two terms for transition metals (about few percents). Hence χ so has been usually neglected in theoretical studies of magnetic susceptibility of transition metals [5,[9][10][11][12][13].…”

Section: Computational Techniquesmentioning

confidence: 99%

Magnetic-field-induced effects in the electronic structure of itinerant d- and f-metal systems

Grechnev

2009

Low Temperature Physics

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A paramagnetic response of transition metals and itinerant d-and f -metal compounds in an external magnetic field is studied by employing ab initio full-potential LMTO method in the framework of the local spin density approximation. Within this method the anisotropy of magnetic susceptibility in hexagonal close-packed transition metals is evaluated for the first time. This anisotropy is owing to the orbital Van Vleck-like paramagnetic susceptibility, which is revealed to be substantial in transition metal systems due to hybridization effects in electronic structure. It is demonstrated, that compounds TiCo, Ni 3 Al, YCo 2 , CeCo 2 , YNi 5 , LaNi 5 and CeNi 5 are strong paramagnets close to the quantum critical point. For these systems the Stoner approximation underestimates the spin susceptibility, whereas the calculated field-induced spin moments provided a good description of the large paramagnetic susceptibilities and magnetovolume effects. It is revealed, that itinerant description of hybridized f electrons produces magnetic properties of CeCo 2 , CeNi 5 , UAl 3 , UGa 3 , USi 3 and UGe 3 compounds in close agreement with experiment. In the uranium UX 3 compounds the strong spin-orbit coupling together with hybridization effects give rise to peculiar magnetic states, where the field-induced spin moments are antiparallel to the external field and the magnetic response is dominated by the orbital contribution.

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“…At room temperature and ambient pressure, the titanium group of metals, namely, Ti, Zr and Hf adopt an hcp crystal structure. The electronic structure of Hf has been the subject of numerous experimental and theoretical investigations [6][7][8][9][10][11][12][13][14][15][16][17][18]. With the present paper we intend to continue our systematic Compton study of 5d transition metals using a high-energy 137 Cs Compton spectrometer.…”

Section: Introductionmentioning

confidence: 93%

Electronic structure of hafnium: A compton profile study

2007

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In this paper, we report the first-ever isotropic Compton profile of hafnium measured at an intermediate resolution, with 661.65 keV γ-radiation. To compare our experimental data, the theoretical computations have also been carried out within the framework of pseudopotential using CRYSTAL03 code and the renormalized-free-atom (RFA) model. It is found that the present experimental profile is in better agreement with the RFA calculations if the outer electronic configuration is chosen as 5d 3.2 6s 0.8 . The cohesive energy of Hf is also deduced from the experimental data and is compared with the available data.

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Electronic structure and magnetic susceptibility of the different structural modifications of Ti, Zr, and Hf metals

Cited by 74 publications

References 47 publications

Properties and atomic structure of amorphous early transition metals

Properties and atomic structure of amorphous early transition metals

Magnetic-field-induced effects in the electronic structure of itinerant d- and f-metal systems

Electronic structure of hafnium: A compton profile study

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