d-Orbital-Driven Low Lattice Thermal Conductivity in TiRhBi: A Root for Potential Thermoelectric and Microelectronic Performance

Low thermal conductivity: fundamentals and theoretical aspects in thermoelectric applications

(2021) H.A. Eivari et al.   Materials Today Energy

Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis

(2021) Rasmus Tranås et al.   COMPUTATIONAL MATERIALS SCIENCE

The effect of non-analytical corrections on the phononic thermal transport in InX (X = S, Se, Te) monolayers

(2020) Aamir Shafique et al.   Scientific Reports

High Thermoelectric Power Factor Realization in Si-Rich SiGe/Si Superlattices by Super-Controlled Interfaces

(2020) Tatsuhiko Taniguchi et al.   ACS Applied Materials & Interfaces

Low thermal conductivity in single crystalline epitaxial germanane films

(2020) Yuto Uematsu et al.   Applied Physics Express

Nanostructured planar-type uni-leg Si thermoelectric generators

(2020) Ryoto Yanagisawa et al.   Applied Physics Express

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

(2020) Ryky Nelson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Contrasting SnTe–NaSbTe2 and SnTe–NaBiTe2 Thermoelectric Alloys: High Performance Facilitated by Increased Cation Vacancies and Lattice Softening

(2020) Tyler J. Slade et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

(2020) Gokhan Surucu et al.   PHYSICA B-CONDENSED MATTER

Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials

(2020) Qingyong Ren et al.   Nature Communications

Chalcogenide Thermoelectrics Empowered by an Unconventional Bonding Mechanism

(2019) Yuan Yu et al.   ADVANCED FUNCTIONAL MATERIALS

Synthesis and Thermoelectric Properties of Pd-Doped ZrCoBi Half-Heusler Compounds

(2018) Degang Zhao et al.   Materials

Breakdown of Optical Phonons’ Splitting in Two-Dimensional Materials

(2017) Thibault Sohier et al.   NANO LETTERS

HfSe 2 and ZrSe 2 : Two-dimensional semiconductors with native high-κ oxides

(2017) Michal J. Mleczko et al.   Science Advances

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electrical and thermal properties of polycrystalline Si thin films with phononic crystal nanopatterning for thermoelectric applications

(2015) Masahiro Nomura et al.   APPLIED PHYSICS LETTERS

Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations

(2015) Kanghoon Yim et al.   NPG Asia Materials

Anomalous reduction of thermal conductivity in coherent nanocrystal architecture for silicon thermoelectric material

(2015) Yoshiaki Nakamura et al.   Nano Energy

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonharmonic phonons inα-iron at high temperatures

(2014) L. Mauger et al.   PHYSICAL REVIEW B

Localization of Propagative Phonons in a Perfectly Crystalline Solid

(2014) S. Pailhès et al.   PHYSICAL REVIEW LETTERS

Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate

(2013) D. J. Voneshen et al.   NATURE MATERIALS

Controlling Metallurgical Phase Separation Reactions of the Ge0.87Pb0.13Te Alloy for High Thermoelectric Performance

(2013) Yaniv Gelbstein et al.   Advanced Energy Materials

Phononic filter effect of rattling phonons in the thermoelectric clathrate Ba8Ge40+xNi6−x

(2012) H. Euchner et al.   PHYSICAL REVIEW B

Ideal strength and phonon instability in single-layer MoS2

(2012) Tianshu Li   PHYSICAL REVIEW B

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enhanced Thermoelectric Figure of Merit of p-Type Half-Heuslers

(2011) Xiao Yan et al.   NANO LETTERS

Thermal conductivity of half-Heusler compounds from first-principles calculations

(2011) Junichiro Shiomi et al.   PHYSICAL REVIEW B

Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

(2009) J. E. Turney et al.   PHYSICAL REVIEW B

(Zr,Hf)Co(Sb,Sn) half-Heusler phases as high-temperature (>700°C) p-type thermoelectric materials

(2008) Slade R. Culp et al.   APPLIED PHYSICS LETTERS

Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites

(2008) Michael Marek Koza et al.   NATURE MATERIALS

Avoided crossing of rattler modes in thermoelectric materials

(2008) Mogens Christensen et al.   NATURE MATERIALS