Electronic and transport properties of zintl phase AeMg2Pn2, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg3 Sb2

Singh, David J.; Parker, David

doi:10.1063/1.4824465

Title: Electronic and transport properties of zintl phase AeMg₂Pn₂, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg₃ Sb₂

Journal Article · Mon Oct 14 00:00:00 EDT 2013 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4824465· OSTI ID:1386948

Singh, David J.; Parker, David

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1386948

Journal Information:: Journal of Applied Physics, Vol. 114, Issue 14; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

References (19)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
THERMOPOWER OF SnTe FROM BOLTZMANN TRANSPORT CALCULATIONS Singh, David J. Functional Materials Letters, Vol. 03, Issue 04 https://doi.org/10.1142/S1793604710001299	journal	December 2010
Ground-state properties of lanthanum: Treatment of extended-core states Singh, David Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6388	journal	March 1991
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Mg3Sb2-based Zintl compound: a non-toxic, inexpensive and abundant thermoelectric material for power generation Bhardwaj, A.; Rajput, A.; Shukla, A. K. RSC Advances, Vol. 3, Issue 22 https://doi.org/10.1039/c3ra40457a	journal	January 2013
Structure and optical properties of high light output halide scintillators Singh, David J. Physical Review B, Vol. 82, Issue 15 https://doi.org/10.1103/PhysRevB.82.155145	journal	October 2010
Structure and Properties of Single Crystalline CaMg ₂ Bi ₂ , EuMg ₂ Bi ₂ , and YbMg ₂ Bi ₂ May, Andrew F.; McGuire, Michael A.; Singh, David J. Inorganic Chemistry, Vol. 50, Issue 21 https://doi.org/10.1021/ic2016808	journal	November 2011
Electronic structures of Mg3Pn2 (Pn=N, P, As, Sb and Bi) and Ca3N2 calculated by a first-principle pseudopotential method Imai, Y.; Watanabe, A. Journal of Materials Science, Vol. 41, Issue 8 https://doi.org/10.1007/s10853-006-5181-3	journal	April 2006
Fragment formalism in main-group solids: applications to aluminum boride (AlB2), calcium aluminum silicide (CaAl2Si2), barium-aluminum (BaAl4), and related materials Burdett, Jeremy K.; Miller, Gordon J. Chemistry of Materials, Vol. 2, Issue 1 https://doi.org/10.1021/cm00007a004	journal	January 1990
Potential Thermoelectric Performance from Optimization of Hole-Doped ${Bi}_{2} {Se}_{3}$ Parker, David; Singh, David J. Physical Review X, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevX.1.021005	journal	October 2011
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
A new type of thermoelectric material, EuZn2Sb2 Zhang, Hui; Zhao, Jing-Tai; Grin, Yu. The Journal of Chemical Physics, Vol. 129, Issue 16 https://doi.org/10.1063/1.3001608	journal	October 2008
Synthesis and high thermoelectric efficiency of Zintl phase YbCd2−xZnxSb2 Wang, Xiao-Jun; Tang, Mei-Bo; Chen, Hao-Hong Applied Physics Letters, Vol. 94, Issue 9 https://doi.org/10.1063/1.3040321	journal	March 2009
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
Thermoelectric transport properties of CaMg $_{2}$ Bi $_{2}$ , EuMg $_{2}$ Bi $_{2}$ , and YbMg $_{2}$ Bi $_{2}$ May, Andrew F.; McGuire, Michael A.; Singh, David J. Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.035202	journal	January 2012
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional Singh, David J. Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/PhysRevB.82.205102	journal	November 2010
Potential thermoelectric performance of hole-doped Cu ₂ O Chen, Xin; Parker, David; Du, Mao-Hua New Journal of Physics, Vol. 15, Issue 4 https://doi.org/10.1088/1367-2630/15/4/043029	journal	April 2013
Site preferences and bond length differences in CaAl2Si2-type Zintl compounds Zheng, Chong.; Hoffmann, Roald.; Nesper, Reinhard. Journal of the American Chemical Society, Vol. 108, Issue 8 https://doi.org/10.1021/ja00268a027	journal	April 1986
Electronic structure and the metal-nonmetal transition in liquid CsAu and ${Cs}_{3}$ Sb Robertson, John Physical Review B, Vol. 27, Issue 10 https://doi.org/10.1103/PhysRevB.27.6322	journal	May 1983

Similar Records

Electronic and Transport Properties of Zintl Phase Ae2MgPn2, Ae=Ca,Sr,Ba, P n=As,Sb,Bi in relation to Mg3Sb2

Journal Article · Tue Jan 01 00:00:00 EST 2013 · Journal of Applied Physics · OSTI ID:1386948

Singh, David J; Parker, David S

Synthesis and structural characterization of the ternary Zintl phases AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As)

Journal Article · Sun Apr 15 00:00:00 EDT 2012 · Journal of Solid State Chemistry · OSTI ID:1386948

He, Hua; Tyson, Chauntae; Saito, Maia; +1 more

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

Journal Article · Mon Apr 03 00:00:00 EDT 2017 · Journal of Materials Chemistry. A · OSTI ID:1386948

Sun, Jifeng; Singh, David J.

Related Subjects

solar (photovoltaic)
solar (thermal)
solid state lighting
phonons
thermal conductivity
thermoelectric
defects
mechanical behavior
charge transport
spin dynamics
materials and chemistry by design
optics
synthesis (novel materials)
synthesis (self-assembly)
synthesis (scalable processing)

Title: Electronic and transport properties of zintl phase AeMg2Pn2, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg3 Sb2

Citation Formats

References (19)

Similar Records

Related Subjects

Title: Electronic and transport properties of zintl phase AeMg₂Pn₂, Ae = Ca,Sr,Ba, Pn = As,Sb,Bi in relation to Mg₃ Sb₂