An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

(2017) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity

(2017) Pinku Nath et al.   SCRIPTA MATERIALIA

Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach

(2016) Kesong Yang et al.   CHEMISTRY OF MATERIALS

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

(2016) Pinku Nath et al.   COMPUTATIONAL MATERIALS SCIENCE

First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review

(2016) Lucas Lindsay   Nanoscale and Microscale Thermophysical Engineering

On the applicability of hybrid functionals for predicting fundamental properties of metals

(2016) Weiwei Gao et al.   SOLID STATE COMMUNICATIONS

First-principles calculations of lattice dynamics and thermal properties of polar solids

(2016) Yi Wang et al.   npj Computational Materials

The AFLOW standard for high-throughput materials science calculations

(2015) Camilo E. Calderon et al.   COMPUTATIONAL MATERIALS SCIENCE

Phonon Transport Simulator (PhonTS)

(2015) Aleksandr Chernatynskiy et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional

(2015) Priya Gopal et al.   PHYSICAL REVIEW B

Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study

(2014) Jesús Carrete et al.   ADVANCED FUNCTIONAL MATERIALS

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

(2014) Richard H. Taylor et al.   COMPUTATIONAL MATERIALS SCIENCE

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Modeling the thermal conductivities of the zinc antimonides ZnSb and Zn4Sb3

(2014) Lasse Bjerg et al.   PHYSICAL REVIEW B

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

Superionicity and Polymorphism in Calcium Fluoride at High Pressure

(2014) Claudio Cazorla et al.   PHYSICAL REVIEW LETTERS

Nanoscale thermal transport. II. 2003–2012

(2014) David G. Cahill et al.   Applied Physics Reviews

Effective and accurate representation of extended Bloch states on finite Hilbert spaces

(2013) Luis A. Agapito et al.   PHYSICAL REVIEW B

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

High-performance metal-semiconductor-metal InGaN photodetectors using CaF2 as the insulator

(2011) Liwen Sang et al.   APPLIED PHYSICS LETTERS

Perspectives on thermoelectrics: from fundamentals to device applications

(2011) M. Zebarjadi et al.   Energy & Environmental Science

Thermal Conductivity of Nanocrystalline Silicon: Importance of Grain Size and Frequency-Dependent Mean Free Paths

(2011) Zhaojie Wang et al.   NANO LETTERS

Effect of Yb3+ concentration on optical properties of Yb:CaF2 transparent ceramics

(2011) Andréas Lyberis et al.   OPTICAL MATERIALS

Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys

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

Isotopic compositions of the elements 2009 (IUPAC Technical Report)

(2011) Michael Berglund et al.   PURE AND APPLIED CHEMISTRY

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Hydrothermal Growth and Thermal Property Characterization of ThO2Single Crystals

(2010) Matthew Mann et al.   CRYSTAL GROWTH & DESIGN

The Design of Rewritable Ultrahigh Density Scanning-Probe Phase-Change Memories

(2010) C. David. Wright et al.   IEEE TRANSACTIONS ON NANOTECHNOLOGY

Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods

(2010) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations

(2010) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge

(2010) A. Ward et al.   PHYSICAL REVIEW B

Structure maps for hcp metals from first-principles calculations

(2010) Ohad Levy et al.   PHYSICAL REVIEW B

Thermal conductivity of single crystals with a fluorite structure: Cadmium fluoride

(2010) P. A. Popov et al.   PHYSICS OF THE SOLID STATE

Lattice thermal conductivity of MgO at conditions of Earth's interior

(2010) X. Tang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Tetragonal-Monoclinic Transformation in Zirconia: Lessons Learned and Future Trends

(2009) Jérôme Chevalier et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

(2009) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

(2009) Kerstin Hummer et al.   PHYSICAL REVIEW B

Ab initiotheory of the lattice thermal conductivity in diamond

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

Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite

(2008) Michele Lazzeri et al.   PHYSICAL REVIEW B

Method to extract anharmonic force constants from first principles calculations

(2008) Keivan Esfarjani et al.   PHYSICAL REVIEW B