Antibonding or Nonbonding Interaction-Driven Phonon Modes Softening and Wave-like Interband Thermal Conduction in Layered In4Te3 under the Framework of Wigner Transport Formalism

Strong Antibonding I (p)–Cu (d) States Lead to Intrinsically Low Thermal Conductivity in CuBiI4

(2023) Anustoop Das et al.   Journal of the American Chemical Society

Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN 3 from ab initio Lattice Dynamics

(2023) Zhen Tong et al.   Advanced Science

Extended Antibonding States and Phonon Localization Induce Ultralow Thermal Conductivity in Low Dimensional Metal Halide

(2023) Paribesh Acharyya et al.   ADVANCED FUNCTIONAL MATERIALS

Unusual Transport and Impact of Nonparabolic Electronic Band Structure on the Thermoelectric Performance in n‐Type In4Se3‐Based Thermoelectric Materials

(2023) Anish Das et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Compositing effects for high thermoelectric performance of Cu2Se-based materials

(2023) Zhifang Zhou et al.   Nature Communications

Tunable Electrical Conductivity and Simultaneously Enhanced Thermoelectric and Mechanical Properties in n‐type Bi 2 Te 3

(2022) Lu‐Yao Lou et al.   Advanced Science

Band Structure and Phonon Transport Engineering Realizing Remarkable Improvement in Thermoelectric Performance of Cu2SnSe4 Incorporated with In2Te3

(2022) Luping Qu et al.   ACS Applied Materials & Interfaces

Wigner Formulation of Thermal Transport in Solids

(2022) Michele Simoncelli et al.   Physical Review X

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

(2022) Sonu Prasad Keshri et al.   ACS Applied Energy Materials

Enhanced Thermoelectric Performance of Polycrystalline Si0.8Ge0.2 Alloys through the Addition of Nanoscale Porosity

(2021) S. Aria Hosseini et al.   Nanomaterials

First principles study of electronic structure and thermoelectric transport in tin selenide and phase separated tin selenide-copper selenide alloy

(2020) Anish Das et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals

(2020) Yixiu Luo et al.   Nature Communications

Origin of Low Thermal Conductivity in In4Se3

(2020) Son D. N. Luu et al.   ACS Applied Energy Materials

Unified theory of thermal transport in crystals and glasses

(2019) Michele Simoncelli et al.   Nature Physics

Improved thermoelectric property of Ti0.75HfMo0.25CrGe by doping Ti2CrGe Heusler alloy with Hf and Mo: Confirmation of entropy “gene” in thermoelectric materials design

(2018) Hongran Ma et al.   JOURNAL OF APPLIED PHYSICS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Direct measurement of individual phonon lifetimes in the clathrate compound Ba7.81Ge40.67Au5.33

(2017) Pierre-François Lory et al.   Nature Communications

Thinking Like a Chemist: Intuition in Thermoelectric Materials

(2016) Wolfgang G. Zeier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

(2015) Yinglu Tang et al.   NATURE MATERIALS

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Ultralow lattice thermal conductivity of the fully filled skutteruditeYbFe4Sb12due to the flat avoided-crossing filler modes

(2015) Wu Li et al.   PHYSICAL REVIEW B

BiCuSeO oxyselenides: new promising thermoelectric materials

(2014) Li-Dong Zhao et al.   Energy & Environmental Science

When thermoelectrics reached the nanoscale

(2013) Joseph P. Heremans et al.   Nature Nanotechnology

Lone pair electrons minimize lattice thermal conductivity

(2012) Michele D. Nielsen et al.   Energy & Environmental Science

Copper ion liquid-like thermoelectrics

(2012) Huili Liu et al.   NATURE MATERIALS

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

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

Effect of selenium deficiency on the thermoelectric properties ofn-type In4Se3−xcompounds

(2011) G. H. Zhu et al.   PHYSICAL REVIEW B

Thermoelectric properties of polycrystalline In4Se3 and In4Te3

(2010) Xun Shi et al.   APPLIED PHYSICS LETTERS

Thermoelectric properties of bipolar diffusion effect on In4Se3−xTex compounds

(2010) Jong-Soo Rhyee et al.   APPLIED PHYSICS LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

High Figure of Merit in Nanostructured n-Type KPbmSbTem+2Thermoelectric Materials†

(2009) Pierre F. P. Poudeu et al.   CHEMISTRY OF MATERIALS

Peierls distortion as a route to high thermoelectric performance in In4Se3-δ crystals

(2009) Jong-Soo Rhyee et al.   NATURE

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

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

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

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

(2008) Atsushi Togo 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