Chemical bonding origin of the unexpected isotropic physical properties in thermoelectric Mg3Sb2 and related materials

X-ray electron density investigation of chemical bonding in van der Waals materials

(2018) Hidetaka Kasai et al.   NATURE MATERIALS

New Insight on Tuning Electrical Transport Properties via Chalcogen Doping in n-type Mg3 Sb2 -Based Thermoelectric Materials

(2018) Jiawei Zhang et al.   Advanced Energy Materials

Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds

(2017) Guodong Li et al.   Journal of Materials Chemistry A

Isotropic Conduction Network and Defect Chemistry in Mg3+δSb2-Based Layered Zintl Compounds with High Thermoelectric Performance

(2016) Hiromasa Tamaki et al.   ADVANCED MATERIALS

Atomic and electronic structure transformations in SnS2 at high pressures: a joint single crystal X-ray diffraction and DFT study

(2016) M. Ø. Filsø et al.   DALTON TRANSACTIONS

Higher thermoelectric performance of Zintl phases (Eu0.5Yb0.5)1−xCaxMg2Bi2by band engineering and strain fluctuation

(2016) Jing Shuai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Orbitally driven giant phonon anharmonicity in SnSe

(2015) C. W. Li et al.   Nature Physics

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Structure and Properties of Single Crystalline CaMg2Bi2, EuMg2Bi2, and YbMg2Bi2

(2011) Andrew F. May et al.   INORGANIC CHEMISTRY

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

A fast and accurate algorithm for QTAIM integration in solids

(2010) A. Otero-de-la-Roza et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis and high thermoelectric efficiency of Zintl phase YbCd2−xZnxSb2

(2009) Xiao-Jun Wang et al.   APPLIED PHYSICS LETTERS

Thermoelectric properties of Eu(Zn1−xCdx)2Sb2

(2009) Hui Zhang et al.   DALTON TRANSACTIONS

Electronic structure and transport in thermoelectric compounds AZn2Sb2 (A = Sr, Ca, Yb, Eu)

(2009) Eric S. Toberer et al.   DALTON TRANSACTIONS

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic

(2008) Pere Alemany et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Complex thermoelectric materials

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