Spin-Density Distribution in Cu<span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">Cl</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>·2<span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">D</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>O

H. Umebayashi; B. C. Frazer; D. E. Cox; G. Shirane

doi:10.1103/PhysRev.167.519

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Spin-Density Distribution in Cu ${Cl}_{2}$ ·2 $D_{2}$ O

H. Umebayashi^*, B. C. Frazer, D. E. Cox, and G. Shirane

Brookhaven National Laboratory, Upton, New York

^*Present address: Central Laboratory, Tohoku Metal, Yokohama, Japan.

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Phys. Rev. 167, 519 – Published 10 March, 1968

DOI: https://doi.org/10.1103/PhysRev.167.519

Abstract

The spin-density distribution in antiferromagnetic Cu ${Cl}_{2}$ ·2 $D_{2}$ O has been investigated at 1.7°K by neutron diffraction measurements. No appreciable concentrations of spin density were found except those localized about the ${Cu}^{+ +}$ positions. The Fourier maps used in analyzing the neutron data did disclose a markedly aspherical distribution for the ${Cu}^{+ +}$ spin density, however. A satisfactory explanation for the asphericity was obtained by consideration of the ground-state wave function of ${Cu}^{+ +}$ in an orthorhombic crystalline field. The resulting wave function was found to consist of an admixture of two $d γ$ orbitals, about $90 % (x^{2} - y^{2})$ and $10 % (3 z^{2} - r^{2})$ . The neutron study also confirms the existence of a weak antiferromagnetic spin component, as predicted theoretically by Moriya. The form factor for this component is quite anomalous, however, indicating that it does not arise from a simple canting of the ionic moment.

References (26)

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[c1] N. J. Poulis and G. E. G. Hardeman, Physica 18, 201 (1952)

[c2] N. J. Poulis, G. E. G. Hardeman, W. van der Lugt, and W. P. A. Hass, Physica 24, 280 (1958)

[c3] R. E. Rundle, J. Am. Chem. Soc. 79, 3372 (1957)

[c4] W. J. O'Sullivan, W. W. Simmons, and W. A. Robinson, Phys. Rev. 140, A1759 (1965)

[c5] S. W. Peterson and H. A. Levy, J. Chem. Phys. 26, 220 (1957)

[c6] G. Shirane, B. C. Frazer, and S. A. Friedberg, Phys. Letters 17, 95 (1965)

[c7] T. Moriya and K. Yoshida, Progr. Theoret. Phys. (Kyoto) 9, 663 (1953)

[c8] T. Nagamiya, K. Yoshida, and R. Kubo, Advan. Phys. 4, Part I, 6 (1955)

[c9] W. Marshall, J. Phys. Chem. Solids 7, 159 (1958)

[c10] T. Moriya, Phys. Rev. 120, 91 (1960)

[c11] R. J. Joenk, Phys. Rev. 126, 565 (1962)

[c12] A. C. Hewson, D. ter Haar, and M. E. Lines, Phys. Rev. 137, A1465 (1965)

[c13] C. S. Naiman and T. R. Lawrence, J. Appl. Phys. 37, 1138 (1966)

[c14] H. Umebayashi, G. Shirane, B. C. Frazer, and D. E. Cox, J. Appl. Phys. 38, 1461 (1967)

[c15] M. Date, J. Phys. Soc. Japan 12, 1168 (1957)

[c16] R. J. Weiss and A. J. Freeman, J. Phys. Chem. Solids 10, 147 (1959)

[c17] R. E. Watson and A. J. Freeman, Acta Cryst. 14, 27 (1961) (private communication)

[c18] H. A. Alperin, Phys. Rev. Letters 6, 55 (1961)

[c19] D. Polder, Physica 9, 709 (1942)

[c20] J. Itoh, M. Fujimoto, and H. Ibamoto, Phys. Rev. 83, 852 (1951)

[c21] A. J. Freeman and R. E. Watson, Phys. Rev. 120, 1125 (1960)

[c22] M. Blume, Phys. Rev. 124, 96 (1961)

[c23] J. Hubbard and W. Marshall, Proc. Phys. Soc. (London) 86, 561 (1956)

[c24] R. E. Watson (private communication)

[c25] R. Nathans, S. J. Pickart, H. A. Alperin, and P. J. Brown, Phys. Rev. 136, A1641 (1964)

[c26] T. A. Kaplan, Phys. Rev. 136, A1636 (1964)

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Spin-Density Distribution in Cu ${Cl}_{2}$ ·2 $D_{2}$ O

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Spin-Density Distribution in CuCl2·2D2O

Abstract

References (26)

Spin-Density Distribution in Cu ${Cl}_{2}$ ·2 $D_{2}$ O