A first-principles study on the negative thermal expansion material: Mn3(A0.5B0.5)N (A=Cu, Zn, Ag, or Cd; B=Si, Ge, or Sn)
Source abstract
Abstract
In this paper, using the first-principles calculations, we systemically study the magnetic and the negative thermal expansion (NTE) properties of Mn3(A0.5B0.5)N (A = Cu, Zn, Ag, or Cd; B = Si, Ge, or Sn). From the calculated results, except Mn3(Cu0.5Si0.5)N, all the doped compounds considered would exhibit the NTE. For the dopants at B sites, the working temperature of the NTE shifts to higher temperature range from Si to Sn, and among the compounds with these dopants, Mn3(A0.5Ge0.5)N has the largest amplitude of the NTE coefficient. As to the dopants at A sites, compared to Mn3(Cu0.5B0.5)N, Mn3(A0.5B0.5)N (A = Ag or Cd) exhibit the NTE with higher temperature ranges and lower coefficient of the thermal expansion. In a word, these compounds would have different working temperatures and coefficients of the NTE, which is important for the applications in different conditions.
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Research context
OpenAlex topics: Thermal Expansion and Ionic Conductivity · Ferroelectric and Piezoelectric Materials · Microwave Dielectric Ceramics Synthesis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Hefei University of Technology 1 School of Science and Engineering of Materials, , Hefei, Anhui 230009, China
University of Science and Technology of China 2 Key Laboratory of Strongly-Coupled Quantum Matter Physics, Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, , Hefei, Anhui 230026, China
Funding
National Natural Science Foundation of China
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