First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe

Slave mode expansion for obtainingab initiointeratomic potentials

(2014) Xinyuan Ai et al.   PHYSICAL REVIEW B

Direct Evidence of Cation Disorder in Thermoelectric Lead Chalcogenides PbTe and PbS

(2013) Sofie Kastbjerg et al.   ADVANCED FUNCTIONAL MATERIALS

Lead Is Not Off Center in PbTe: The Importance ofr-Space Phase Information in Extended X-Ray Absorption Fine Structure Spectroscopy

(2013) T. Keiber et al.   PHYSICAL REVIEW LETTERS

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

Lattice dynamics and structure of GeTe, SnTe and PbTe

(2012) Paula Bauer Pereira et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Microscopic mechanism of low thermal conductivity in lead telluride

(2012) Takuma Shiga et al.   PHYSICAL REVIEW B

Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of PbTe

(2012) Kirsten M. Ø. Jensen et al.   PHYSICAL REVIEW B

Phonon conduction in PbSe, PbTe, and PbTe1−xSexfrom first-principles calculations

(2012) Zhiting Tian et al.   PHYSICAL REVIEW B

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures

(2011) Bo Qiu et al.   COMPUTATIONAL MATERIALS SCIENCE

Giant anharmonic phonon scattering in PbTe

(2011) O. Delaire et al.   NATURE MATERIALS

Lattice dynamics of anharmonic solids from first principles

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

Anomalous Lattice Dynamics near the Ferroelectric Instability in PbTe

(2011) Yi Zhang et al.   PHYSICAL REVIEW LETTERS

Entropically Stabilized Local Dipole Formation in Lead Chalcogenides

(2010) E. S. Bozin et al.   SCIENCE

Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study

(2009) Yi Zhang et al.   PHYSICAL REVIEW B

The self-consistent ab initio lattice dynamical method

(2008) P. Souvatzis et al.   COMPUTATIONAL MATERIALS SCIENCE

Lattice properties ofPbX(X=S,Se,Te): Experimental studies andab initiocalculations including spin-orbit effects

(2008) A. H. Romero et al.   PHYSICAL REVIEW B

Method to extract anharmonic force constants from first principles calculations

(2008) Keivan Esfarjani et al.   PHYSICAL REVIEW B

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States

(2008) J. P. Heremans et al.   SCIENCE

Ab initio phonon dispersions for PbTe

(2008) Jiming An et al.   SOLID STATE COMMUNICATIONS