MgPdSb-An Electron-Deficient Half-Heusler Phase

被引:0
作者
Winiarski, Michal J. [1 ,2 ]
Stolecka, Kamila [1 ,2 ]
Litzbarski, Leszek [1 ,2 ,3 ]
Tran, Thao T. [4 ]
Gornicka, Karolina [1 ,2 ]
Klimczuk, Tomasz [1 ,2 ]
机构
[1] Gdansk Univ Technol, Fac Appl Phys & Math, PL-80232 Gdansk, Poland
[2] Gdansk Univ Technol, Adv Mat Ctr, PL-80232 Gdansk, Poland
[3] Gdansk Univ Technol, Fac Elect & Control Engn, Dept Mechatron & High Voltage Engn, PL-80232 Gdansk, Poland
[4] Clemson Univ, Dept Chem, Clemson, SC 29634 USA
关键词
INTERMETALLIC COMPOUNDS; ELECTRONEGATIVITY; PSEUDOPOTENTIALS; RULE;
D O I
10.1021/acs.jpcc.2c01367AJ
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The half-Heusler family consists of many semiconducting intermetallic compounds, virtually all of them having a valence electron count (VEC) of 18. We have studied an electron deficient (VEC = 17) phase MgPdSb and its Pd-stuffed variant MgPd1.25Sb. The cubic F (4) over bar 3m crystal structure was confirmed by the Rietveld refinement of powder X-ray diffraction (XRD) data. The lattice parameter is a = 6.284 and 6.335 angstrom for MgPdSb and MgPd1.25Sb, respectively. The Debye temperature and Sommerfeld coefficient for MgPdSb are Theta(D) = 282 K and gamma = 3.3 mJ mol(-1) K-2, respectively, and are similar to those obtained for MgPd1.25Sb. There is neither phase transition nor superconductivity observed above 1.8 K. The differences between the electronic structures of Mg-based half-Heusler compounds make them robustly metallic, irrespective of the electron count and the introduction of interstitial transition metal (Pd) atoms.
引用
收藏
页码:14229 / 14235
页数:7
相关论文
共 49 条
[41]   Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study [J].
Mellah, Djallal Eddine ;
Demmouche, Kamel .
COMPUTATIONAL CONDENSED MATTER, 2022, 32
[42]   Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1-x V x NiSb [J].
Imasato, Kazuki ;
Miyazaki, Hidetoshi ;
Sauerschnig, Philipp ;
Johari, Kishor Kumar ;
Ishida, Takao ;
Yamamoto, Atsushi ;
Ohta, Michihiro .
ACS APPLIED MATERIALS & INTERFACES, 2024, 16 (09) :11637-11645
[43]   Creep behavior and postcreep thermoelectric performance of the n-type half-Heusler alloy Hf0.3Zr0.7NiSn0.98Sb0.02 [J].
Al Malki, M. M. ;
Qiu, Q. ;
Zhu, T. ;
Snyder, G. J. ;
Dunand, D. C. .
MATERIALS TODAY PHYSICS, 2019, 9
[44]   Electronegativity and magnetic correlation in Cr-, Mn-, Co- and Ni-doped LiMgP half-Heusler as promised ferromagnetism material: A DFT study [J].
Ziat, Younes ;
Zarhri, Zakaryaa ;
Lakhal, Yassine ;
Baghli, Fatima Zahra .
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2023, 37 (23)
[45]   Crystal field, electronegativity and magnetic behavior of Mn-, Fe-, Co- and Ni-doped LiMgN half-Heusler: KKR-CPA approximation [J].
Ziat, Younes ;
Zarhri, Zakaryaa ;
Belkhanchi, Hamza .
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2024, 38 (28)
[46]   Regioselectivity of 1,3-dipolar cycloadditions between aryl azides and an electron-deficient alkyne through DFT reactivity descriptors [J].
Dizaji, Nazli Javani ;
Nouri, Azita ;
Zahedi, Ehsan ;
Musavi, Seyed Majid ;
Nouri, Arezu .
RESEARCH ON CHEMICAL INTERMEDIATES, 2017, 43 (02) :767-782
[47]   Thermoelectric properties of half-Heusler high-entropy Ti2NiCoSn1-xSb1+x (x=0.5, 1) alloys with VEC> 18 [J].
Karati, Anirudha ;
Hariharan, V. S. ;
Ghosh, Sanyukta ;
Prasad, Anil ;
Nagini, M. ;
Guruvidyathri, K. ;
Mallik, Ramesh Chandra ;
Shabadi, Rajashekhara ;
Bichler, Lukas ;
Murty, B. S. ;
Varadaraju, U. V. .
SCRIPTA MATERIALIA, 2020, 186 :375-380
[48]   First-principles calculations to investigate structural, electronic, magnetic mechanical, and thermal properties of half-Heusler alloys CoYGe (Y = Mn, Fe): using GGA and GGA plus U potentials [J].
Toual, Y. ;
Mouchou, S. ;
Rani, Upasana ;
Azouaoui, A. ;
Hourmatallah, A. ;
Masrour, R. ;
Rezzouk, A. ;
Bouslykhane, K. ;
Benzakour, N. .
JOURNAL OF THE KOREAN CERAMIC SOCIETY, 2025, 62 (01) :114-131
[49]   Electron-Deficient Ternary and Quaternary Pnictides Rb4Zn7As7, Rb4Mn3.5Zn3.5Sb7, Rb7Mn12Sb12, and Rb7Mn4Cd8Sb12 with Corrugated Anionic Layers [J].
Khatun, Mansura ;
Stoyko, Stanislav S. ;
Mar, Arthur .
INORGANIC CHEMISTRY, 2013, 52 (21) :12682-12690