Stress Formulation in the All-Electron Full-Potential Linearized Augmented Plane Wave Method
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概要
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Formulation for calculating stress tensors based on the all-electron full-potential linearized augmented plane wave method with the basis functions proposed by Solar and Williams is presented. Validity of the formulation is tested by comparing the pressure obtained as the trace of stress tensor with that estimated from total energies on Si, Al, C, Fe, Cu, W, GaAs, L12 Cu3Au, and cubic BaTiO3. Results show that pressure is estimated within the accuracy of less than 0.05 GPa for Al and Si and about 0.1 GPa for the others. Calculations of the shear elastic constant C_{44} for Mo, W, and Cu show that the shear components of the stress tensor are also precisely computed with the present formulation.
- 2011-02-15
著者
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Oguchi Tamio
Department Of Engineering Physics The University Of Electro-communications
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Nagasako Naoyuki
Department Of Materials Science Hiroshima University
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Nagasako Naoyuki
Department of Quantum Matter, ADSM, Hiroshima University, Higashihiroshima, Hiroshima 739-8530, Japan
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