Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set

By Claudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. Saunders, Roberto Orlando, Roberto Dovesi. Journal of Computational Chemistry, 2004

452 citations recorded by the source corpus.

Subfields: Ceramics and Composites, Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/0fbccedfba87242b7b9e45cd562ccd3b9da0ee7f

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In Materials Chemistry

1. Roberto Dovesi
2. Claudio Marcelo Zicovich-Wilson
3. Roberto Orlando
4. Bartolomeo Civalleri

Citations in the corpus

• Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS3 probed by Raman spectroscopy (2019, methodology): “We calculated the vibrational modes of MnPS3 by diagonalizing the Hessian matrix obtained from analytic derivatives of the total energy (obtained from first principles using density functional theory) with respect to ionic displacements [17,18].”
• TitaniQ under pressure: the effect of pressure and temperature on the solubility of Ti in quartz (2010, methodology): “Full structural relaxation was performed at each simulated pressure (e.g., lattice constant) for pure quartz and quartz containing Ti with Troullier‐Martins pseudopotentials (Troullier and Martins 1991) and an electronic kinetic energy cutoff of 80 Ry. Similar computational methods have been success”
• Quantum‐mechanical condensed matter simulations with CRYSTAL (2018, methodology): “In a solid-state context, the HA to the lattice potential is usually adopted in the description of nuclear vibrations, which, as long as very light atoms (such as H, He, Li) are not present, provides a rather satisfactory description of most spectroscopic features of infrared, Raman and neutron-scat”