Anharmonic phonon quasiparticle theory of zero-point and thermal shifts in insulators: Heat capacity, bulk modulus, and thermal expansion

Renormalized phonons in nonlinear lattices: A variational approach

(2015) Junjie Liu et al.   PHYSICAL REVIEW E

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles

(2014) John C. Thomas et al.   PHYSICAL REVIEW B

Phonon thermal transport inBi2Te3from first principles

(2014) Olle Hellman et al.   PHYSICAL REVIEW B

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides

(2014) Ion Errea et al.   PHYSICAL REVIEW B

Triggering waves in nonlinear lattices: Quest for anharmonic phonons and corresponding mean-free paths

(2014) Sha Liu et al.   PHYSICAL REVIEW B

Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles

(2014) Jonathan M. Skelton et al.   PHYSICAL REVIEW B

Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems

(2014) Dong-Bo Zhang et al.   PHYSICAL REVIEW LETTERS

On the correlation between thermal expansion coefficient and heat capacity of argon cryocrystals

(2014) V. Yu. Bodryakov   PHYSICS OF THE SOLID STATE

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

(2013) Peter Steneteg et al.   PHYSICAL REVIEW B

Refinement of the equation of state ofα-uranium

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

Temperature dependent effective potential method for accurate free energy calculations of solids

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Temperature-dependent effective third-order interatomic force constants from first principles

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Simultaneous sound velocity and density measurements of NaCl at high temperatures and pressures: Application as a primary pressure standard

(2012) M. Matsui et al.   AMERICAN MINERALOGIST

Temperature dependent elastic constants for crystals with arbitrary symmetry: Combined first principles and continuum elasticity theory

(2012) Tianjiao Shao et al.   JOURNAL OF APPLIED PHYSICS

Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

(2012) R. Ramírez et al.   JOURNAL OF CHEMICAL PHYSICS

Anomalous Nuclear Quantum Effects in Ice

(2012) B. Pamuk et al.   PHYSICAL REVIEW LETTERS

Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics

(2011) P. Souvatzis et al.   EPL

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Temperature dependent elastic coefficients of Mg2X (X=Si, Ge, Sn, Pb) compounds from first-principles calculations

(2010) S. Ganeshan et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A first-principles approach to finite temperature elastic constants

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

Temperature-dependent elastic stiffness constants of α- and θ-Al2O3from first-principles calculations

(2010) Shun-Li Shang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anharmonicity-induced phonon broadening in aluminum at high temperatures

(2010) Xiaoli Tang et al.   PHYSICAL REVIEW B

Ab initiotheory of the lattice thermal conductivity in diamond

(2009) A. Ward et al.   PHYSICAL REVIEW B