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Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
Journal of Applied Physics
A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi 2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation ͑LDA͒ and generalized gradient approximation ͑GGA͒. The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus alongdoi:10.1063/1.368733 fatcat:4k4nolirkfcstekkmj3s3lb3rm