Piezo-optic tensor of crystals from quantum-mechanical calculations

Elasto-optic effect anisotropy in calcium tungstate crystals

(2015) N. M. Demyanyshyn et al.   APPLIED OPTICS

Piezo-optic coefficients of CaWO4 crystals

(2015) B. G. Mytsyk et al.   CRYSTALLOGRAPHY REPORTS

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

(2015) Anna Maria Ferrari et al.   Journal of Chemical Theory and Computation

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

(2015) Kh. E. El-Kelany et al.   Journal of Physical Chemistry C

Study of piezo-optic effect of calcium tungstate crystals by the conoscopic method

(2015) B.G. Mytsyk et al.   OPTICAL MATERIALS

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

(2015) A. Erba et al.   PHYSICAL REVIEW LETTERS

Precise determination of full matrix of piezo-optic coefficients with a four-point bending technique: the example of lithium niobate crystals

(2014) Oleg Krupych et al.   APPLIED OPTICS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

(2014) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

(2014) A. Erba   JOURNAL OF CHEMICAL PHYSICS

Determination of piezo-optic coefficients of crystals by means of four-point bending

(2013) Oleg Krupych et al.   APPLIED OPTICS

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

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

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

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

First-principles optical response of semiconductors and oxide materials

(2011) Leonardo Bernasconi et al.   PHYSICAL REVIEW B

Piezooptical coefficients of La3Ga5SiO14 and CaWO4 crystals: A combined optical interferometry and polarization-optical study

(2010) B.G. Mytsyk et al.   OPTICAL MATERIALS

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

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

Complete sets of elastic constants and photoelastic coefficients of pure and MgO-doped lithium niobate crystals at room temperature

(2009) A. S. Andrushchak et al.   JOURNAL OF APPLIED PHYSICS

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY