Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

(2014) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties fromab initiosimulations

(2014) A. Mahmoud et al.   PHYSICAL REVIEW B

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

(2013) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties

(2013) V. Lacivita et al.   JOURNAL OF CHEMICAL PHYSICS

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

(2013) J. Baima et al.   Journal of Physical Chemistry C

Photoelasticity of crystals from theoretical simulations

(2013) A. Erba et al.   PHYSICAL REVIEW B

Piezoelectricity of SrTiO3: Anab initiodescription

(2013) A. Erba et al.   PHYSICAL REVIEW B

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

P–V–T equation of state of Mn3Al2Si3O12 spessartine garnet

(2013) Steeve Gréaux et al.   PHYSICS AND CHEMISTRY OF MINERALS

Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Elasticity and sound velocities of polycrystalline grossular garnet (Ca3Al2Si3O12) at simultaneous high pressures and high temperatures

(2013) Gabriel D. Gwanmesia et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

Elasticity of single-crystal iron-bearing pyrope up to 20GPa and 750K

(2012) Chang Lu et al.   EARTH AND PLANETARY SCIENCE LETTERS

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

(2011) R. Dovesi et al.   AMERICAN MINERALOGIST

Thermo-chemical and thermo-physical properties of the high-pressure phase anhydrous B (Mg14Si5O24): An ab-initio all-electron investigation

(2010) G. Ottonello et al.   AMERICAN MINERALOGIST

Pressure and temperature dependences of elastic properties of grossular garnet up to 17 GPa and 1 650 K

(2010) Yoshio Kono et al.   Journal of Earth Science

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

(2009) W.F. Perger et al.   COMPUTER PHYSICS COMMUNICATIONS

Analytical stress tensor and pressure calculations with the CRYSTAL code

(2009) K. Doll   MOLECULAR PHYSICS

Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite

(2008) C. M. Zicovich-Wilson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bonding and strength of solid nitrogen in the cubic gauche (cg-N) structure

(2008) Xing-Qiu Chen et al.   PHYSICAL REVIEW B