Abstract
The calculation of the equilibrium volume and bulk modulus of a material from first principles has become a routine procedure in band theory since the pioneering work of Moruzzi et al.1
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References
V.L. Moruzzi, J.F. Janak, and A.R. Williams, “Calculated Electronic Properties of Metals,” Pergamon, New York, (1978).
M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein, Phys. Rev. B41, 1031 1 (1990).
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D.K. Hsu and R.G. Leisure, Phys. Rev. B20, 1339 (1979).
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Papaconstantopoulos, D.A., Singh, D.J. (1994). Calculations of Elastic Moduli From First Principles. In: Turchi, P.E.A., Gonis, A. (eds) Statics and Dynamics of Alloy Phase Transformations. NATO ASI Series, vol 319. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-2476-2_26
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DOI: https://doi.org/10.1007/978-1-4615-2476-2_26
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