Accurate calculations of phonon dispersion in CaF2and CeO2

Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity ofUO2by Neutron Scattering and Theory

(2013) Judy W. L. Pang et al.   PHYSICAL REVIEW LETTERS

Thermodynamic properties of CexTh1−xO2 solid solution from first-principles calculations

(2012) H.Y. Xiao et al.   ACTA MATERIALIA

Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

(2012) Yi Wang et al.   PHYSICAL REVIEW B

Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory

(2011) A. Floris et al.   PHYSICAL REVIEW B

Phonons in Bi2S3nanostructures: Raman scattering and first-principles studies

(2011) Yanyuan Zhao et al.   PHYSICAL REVIEW B

Structure of Ce1−xSnxO2 and its relation to oxygen storage property from first-principles analysis

(2010) Asha Gupta et al.   JOURNAL OF CHEMICAL PHYSICS

Structural stability and thermal properties of BeO from the quasiharmonic approximation

(2010) Urszula D Wdowik   JOURNAL OF PHYSICS-CONDENSED MATTER

A mixed-space approach to first-principles calculations of phonon frequencies for polar materials

(2010) Y Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles

(2010) Yi Wang et al.   PHYSICAL REVIEW B

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size

(2009) R. A. Evarestov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Lattice dynamics of Fe-doped CoO from first principles

(2009) U D Wdowik et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initiolattice dynamics of MnO

(2009) Urszula D Wdowik et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles investigation of the bonding, optical and lattice dynamical properties of CeO2

(2009) Siqi Shi et al.   JOURNAL OF POWER SOURCES

Lattice dynamics of cobalt-deficient CoO from first principles

(2009) U. D. Wdowik et al.   PHYSICAL REVIEW B

Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

(2009) C. Jiang et al.   PHYSICAL REVIEW B

Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulatorFe2SiO4spinel

(2009) Mariana Derzsi et al.   PHYSICAL REVIEW B

Mechanical and electronic properties ofCeO2,ThO2, and(Ce,Th)O2alloys

(2009) C. Sevik et al.   PHYSICAL REVIEW B

Density functional theory studies of the structural, electronic, and phonon properties ofLi2OandLi2CO3: Application toCO2capture reaction

(2009) Yuhua Duan et al.   PHYSICAL REVIEW B

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

(2009) Jan Wróbel et al.   PHYSICAL REVIEW B

Monoclinic to tetragonal transformations in hafnia and zirconia: A combined calorimetric and density functional study

(2009) Xuhui Luo et al.   PHYSICAL REVIEW B

First-principles study of lattice dynamics of LiFePO4

(2009) Siqi Shi et al.   PHYSICS LETTERS A

Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations

(2008) Chao-Hao Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of thermodynamic properties of PuO2 by the first-principles and lattice vibration

(2008) Satoshi Minamoto et al.   JOURNAL OF NUCLEAR MATERIALS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B