We propose a new scheme to calculate the elastic constants of solids which is based on linear-response theory. Elastic constants are given directly by a single self-consistent calculation (i.e., they are not obtained by numerical differentiation of total energies or stresses). As an illustration, we apply our procedure to the determination of the equilibrium lattice constant, bulk modulus, and pressure derivative of the bulk modulus of silicon.
Elastic Constants of Crystals from Linear-Response Theory / Baroni, S.; Giannozzi, P.; Testa, A.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 59:23(1987), pp. 2662-2665. [10.1103/PhysRevLett.59.2662]
Elastic Constants of Crystals from Linear-Response Theory
Baroni, S.;Giannozzi, P.;Testa, A.
1987-01-01
Abstract
We propose a new scheme to calculate the elastic constants of solids which is based on linear-response theory. Elastic constants are given directly by a single self-consistent calculation (i.e., they are not obtained by numerical differentiation of total energies or stresses). As an illustration, we apply our procedure to the determination of the equilibrium lattice constant, bulk modulus, and pressure derivative of the bulk modulus of silicon.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
