Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

Perger, Warren F.; Criswell, Jackson; Civalleri, Bartolomeo; Dovesi, Roberto

doi:10.1016/j.cpc.2009.04.022

Cited by 204 publications

(197 citation statements)

References 20 publications

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“…An automated scheme for the calculation of the elastic tensor has been implemented in the Crystal program [74,52], that has been generalized also to lowdimensionality 1D and 2D systems [75]. Applications of this scheme cover a wide range of materials [76][77][78][79][80][81][82][83][84].…”

Section: Elastic Tensor Calculationmentioning

confidence: 99%

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

2016

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Structural, elastic and thermodynamic properties of the orthorhombic CaSnO 3 perovskite are theoretically investigated at the ab initio level as a function of temperature and pressure. Harmonic and quasiharmonic lattice dynamical calculations are performed with the Crystal program, by explicitly accounting for thermal expansion effects and by exploring the effect of several DFT functionals. The anisotropic, directional elastic response of the system is characterized up to 20 GPa of pressure. The thermal lattice expansion and elastic bulk modulus are described at simultaneous temperatures up to 2000 K and pressures up to 20 GPa. The Gibbs free energy of formation of CaSnO 3 from CaO and SnO 2 as a function of temperature is also addressed by means of fully-converged phonon dispersion calculations on the three systems.

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Section: Elastic Tensor Calculationmentioning

confidence: 99%

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

2016

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“…The connection between the sensible forces at insensible distances started to be re-established with atomistic computer simulation; 26 in the past few years, by employing ab initio quantum mechanical methods, elastic constants have been accurately predicted, 73 including Poisson's ratio. 74 By contrast, in experimental science, much of the novelty in revisiting Poisson's ratio has come through the discovery of new materials whose functionality relates to length scales larger than atomistic and to which continuum mechanics applies, affirming what Roderick Lakes has argued since 1987: that 'the classical theory of elasticity has no length scale.'…”

Section: Renaissance Through Interdisciplinarity: Ca 1970 To the Prementioning

confidence: 99%

Poisson's ratio over two centuries: challenging hypotheses

2012

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This article explores Poisson's ratio, starting with the controversy concerning its magnitude and uniqueness in the context of the molecular and continuum hypotheses competing in the development of elasticity theory in the nineteenth century, moving on to its place in the development of materials science and engineering in the twentieth century, and concluding with its recent re-emergence as a universal metric for the mechanical performance of materials on any length scale. During these episodes France lost its scientific pre-eminence as paradigms switched from mathematical to observational, and accurate experiments became the prerequisite for scientific advance. The emergence of the engineering of metals followed, and subsequently the invention of composites-both somewhat separated from the discovery of quantum mechanics and crystallography, and illustrating the bifurcation of technology and science. Nowadays disciplines are reconnecting in the face of new scientific demands. During the past two centuries, though, the shape versus volume concept embedded in Poisson's ratio has remained invariant, but its application has exploded from its origins in describing the elastic response of solids and liquids, into areas such as materials with negative Poisson's ratio, brittleness, glass formation, and a re-evaluation of traditional materials. Moreover, the two contentious hypotheses have been reconciled in their complementarity within the hierarchical structure of materials and through computational modelling.

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“…The internal coordinates and the lattice parameters were optimised while keeping the volume constant, and the energy-versus-volume results were curve-fitted to the second-order Murnaghan equation of state (EOS) [36]. The calculated B 0 and B ′ 0 values are reported in Table 1 for the pure DFT (PBE) and hybrid DFT-HF (PBE0-13%) functionals.…”

Section: The Bond Lengths R(cu-o) and R(w-o) In The Cuomentioning

confidence: 99%

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

2013

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The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO 4 have been studied using the first-principle spin-polarised linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange-correlation density functional (DFT)/Hartree-Fock (HF) scheme.In addition, the local atomic structure around both Cu and W atoms has been probed using the extended X-ray absorption fine structure (EXAFS) spectroscopy. We show that by using the hybrid DFT-HF functional, one can accurately and simultaneously describe the atomic structure (the unit cell parameters and the atomic fractional coordinates), the band gap and the phonon frequencies. In agreement with our EXAFS results, the LCAO calculations reproduce a strong distortion of both the CuO 6 and the WO 6 octahedra, which occur due to the first-order and second-order Jahn-Teller * Corresponding author Email address: a.kuzmin@cfi.lu.lv (A. Kuzmin) URL: http://www.cfi.lv/ (A. Kuzmin) January 2, 2013 effects, respectively. We found that the HF admixture of 13-16%, which is implemented in the PBE0-13% and WCGGA-PBE-16% functionals, produces the best result for CuWO 4 . The calculated properties agree well with the available experimental data provided by diffraction, optical, X-ray photoelectron and Raman spectroscopies. Preprint submitted to Elsevier

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Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

Cited by 204 publications

References 20 publications

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

Poisson's ratio over two centuries: challenging hypotheses

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

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