Achieving band convergence by tuning the bonding ionicity in n‐type Mg 3 Sb 2

Significantly enhanced thermoelectric properties of p-type Mg 3 Sb 2 via co-doping of Na and Zn

(2018) Zhensong Ren et al.   ACTA MATERIALIA

Computational prediction of a high ZT of n-type Mg3Sb2-based compounds with isotropic thermoelectric conduction performance

(2018) Juan Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Observation of valence band crossing: the thermoelectric properties of CaZn2Sb2–CaMg2Sb2 solid solution

(2018) Max Wood et al.   Journal of Materials Chemistry A

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

(2018) Lili Xi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning the carrier scattering mechanism to effectively improve the thermoelectric properties

(2017) Jing Shuai et al.   Energy & Environmental Science

Manipulation of ionized impurity scattering for achieving high thermoelectric performance in n-type Mg3Sb2-based materials

(2017) Jun Mao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Discovery of high-performance low-cost n-type Mg3Sb2-based thermoelectric materials with multi-valley conduction bands

(2017) Jiawei Zhang et al.   Nature Communications

The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S)

(2017) Yongxing Sun et al.   Journal of Materials Chemistry A

Simultaneous improvement of power factor and thermal conductivity via Ag doping in p-type Mg3Sb2 thermoelectric materials

(2017) Lirong Song et al.   Journal of Materials Chemistry A

Thermoelectric properties of AMg2X2, AZn2Sb2 (A = Ca, Sr, Ba; X = Sb, Bi), and Ba2ZnX2 (X = Sb, Bi) Zintl compounds

(2017) Jifeng Sun et al.   Journal of Materials Chemistry A

Defect Engineering for Realizing High Thermoelectric Performance in n-Type Mg3Sb2-Based Materials

(2017) Jun Mao et al.   ACS Energy Letters

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

(2016) Hiromasa Tamaki et al.   ADVANCED MATERIALS

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

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

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

(2016) Jiong Yang et al.   npj Computational Materials

Thermoelectric properties of Na-doped Zintl compound: Mg 3− x Na x Sb 2

(2015) Jing Shuai et al.   ACTA MATERIALIA

Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator

(2015) Paulo V. C. Medeiros et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case ofp-TypeAgBiSe2

(2015) David S. Parker et al.   Physical Review Applied

Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding

(2014) Paulo V. C. Medeiros et al.   PHYSICAL REVIEW B

Thermoelectric properties of Mn-doped Mg–Sb single crystals

(2014) Soohyun Kim et al.   Journal of Materials Chemistry A

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Thermoelectric Properties of Zintl Compounds Mg3Bi2−x Pn x (Pn = P and Sb)

(2013) V. Ponnambalam et al.   JOURNAL OF ELECTRONIC MATERIALS

Temperature-dependent effective third-order interatomic force constants from first principles

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

Chemical bonding, conductive network, and thermoelectric performance of the ternary semiconductors Cu2SnX3(X=Se, S) from first principles

(2012) L. Xi et al.   PHYSICAL REVIEW B

Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance ofn-TypeMg2Si1−xSnxSolid Solutions

(2012) Wei Liu et al.   PHYSICAL REVIEW LETTERS

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

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

Convergence of electronic bands for high performance bulk thermoelectrics

(2011) Yanzhong Pei et al.   NATURE

Lattice dynamics of anharmonic solids from first principles

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

Recent advances in thermoelectric nanocomposites

(2011) Weishu Liu et al.   Nano Energy

Zintl Chemistry for Designing High Efficiency Thermoelectric Materials†‡

(2009) Eric S. Toberer et al.   CHEMISTRY OF MATERIALS

Electrical Transport Properties of Filled CoSb3 Skutterudites: A Theoretical Study

(2009) Jiong Yang et al.   JOURNAL OF ELECTRONIC MATERIALS

Thermoelectric properties of nanocrystalline (Mg1−xZnx)3Sb2isostructural solid solutions fabricated by mechanical alloying

(2009) H X Xin et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS