A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young’s modulus, and Poisson’s ratio for ideal polycrystalline are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young’s modulus for single crystal are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in is analyzed. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential.
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1 November 1998
Research Article|
November 01 1998
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to
P. Ravindran;
P. Ravindran
Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 75121 Uppsala, Sweden
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Lars Fast;
Lars Fast
Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 75121 Uppsala, Sweden
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P. A. Korzhavyi;
P. A. Korzhavyi
Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 75121 Uppsala, Sweden
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B. Johansson;
B. Johansson
Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 75121 Uppsala, Sweden
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J. Wills;
J. Wills
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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O. Eriksson
O. Eriksson
Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 75121 Uppsala, Sweden
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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J. Appl. Phys. 84, 4891–4904 (1998)
Article history
Received:
June 08 1998
Accepted:
July 31 1998
Citation
P. Ravindran, Lars Fast, P. A. Korzhavyi, B. Johansson, J. Wills, O. Eriksson; Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to . J. Appl. Phys. 1 November 1998; 84 (9): 4891–4904. https://doi.org/10.1063/1.368733
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