Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds
Abstract
1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Structural Properties
3.2. Electronic Properties
3.3. Magnetic Properties
4. Summary and Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
Abbreviations
DOS | Density of states |
f.u. | Formula unit |
FPLO | Full-potential nonorthogonal local-orbital minimum- basis band structure approach |
GGA | Generalized gradient approximation |
PBE | Perdew–Burke–Ernzerhof |
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Compound | Lattice Constant a in Å | Energy Difference in eV | Most Stable | Least Stable | ||||
---|---|---|---|---|---|---|---|---|
-Phase | -Phase | -Phase | Phase | Phase | ||||
KScGa | 7.21 | 7.31 | 7.17 | −1.54 | −0.51 | 1.03 | ||
KTiGa | 7.44 | 7.04 | 6.85 | −1.73 | −0.17 | 1.55 | ||
KVGa | 7.47 | 7.14 | 7.07 | −1.47 | −0.20 | 1.27 | ||
KCrGa | 7.58 | 7.24 | 7.17 | −1.07 | −0.07 | 1.00 | ||
KMnGa | 7.44 | 7.12 | 6.96 | −1.23 | 0.003 | 1.23 | ||
KFeGa | 7.39 | 6.95 | 6.80 | −1.23 | 0.01 | 1.25 | ||
KCoGa | 7.29 | 6.85 | 6.60 | −1.42 | 0.34 | 1.77 | ||
KNiGa | 7.12 | 6.75 | 6.63 | −1.34 | 0.44 | 1.78 | ||
KCuGa | 7.40 | 7.02 | 6.95 | −0.86 | 0.29 | 1.15 | ||
KZnGa | 7.64 | 7.26 | 7.23 | −0.82 | 0.11 | 0.93 | ||
KScGe | 7.01 | 7.14 | 6.93 | −2.07 | −0.37 | 1.70 | ||
KTiGe | 7.00 | 6.94 | 6.74 | −2.30 | −0.18 | 2.11 | ||
KVGe | 7.12 | 6.92 | 6.66 | −2.08 | 0.0001 | 2.08 | ||
KCrGe | 7.31 | 6.99 | 6.78 | −1.62 | 0.03 | 1.65 | ||
KMnGe | 7.20 | 7.00 | 6.84 | −1.80 | −0.01 | 1.79 | ||
KFeGe | 7.17 | 6.87 | 6.65 | −1.76 | 0.15 | 1.91 | ||
KCoGe | 7.17 | 6.75 | 6.46 | −1.87 | 0.39 | 2.25 | ||
KNiGe | 6.96 | 6.69 | 6.52 | −1.72 | 0.55 | 2.27 | ||
KCuGe | 7.24 | 6.91 | 6.77 | −1.33 | 0.38 | 1.70 | ||
KZnGe | 7.41 | 7.06 | 6.95 | −1.38 | 0.16 | 1.53 | ||
KScAs | 7.03 | 6.98 | 6.88 | −2.39 | −0.71 | 1.68 | ||
KTiAs | 6.98 | 6.92 | 6.71 | −2.48 | −0.30 | 2.19 | ||
KVAs | 6.99 | 6.85 | 6.66 | −2.24 | −0.14 | 2.10 | ||
KCrAs | 7.10 | 6.93 | 6.74 | −1.92 | −0.07 | 1.85 | ||
KMnAs | 7.08 | 6.92 | 6.75 | −2.26 | −0.12 | 2.15 | ||
KFeAs | 7.09 | 6.80 | 6.60 | −2.15 | 0.15 | 2.30 | ||
KCoAs | 7.03 | 6.76 | 6.51 | −2.35 | 0.20 | 2.55 | ||
KNiAs | 6.94 | 6.70 | 6.47 | −2.01 | 0.43 | 2.44 | ||
KCuAs | 7.27 | 6.82 | 6.63 | −1.72 | 0.33 | 2.05 | ||
KZnAs | 7.29 | 6.88 | 6.74 | −1.97 | 0.01 | 1.98 | ||
KScSe | 7.29 | 6.99 | 7.01 | −2.00 | −0.90 | 1.10 | ||
KTiSe | 7.21 | 6.97 | 6.84 | −2.01 | −0.62 | 1.39 | ||
KVSe | 7.14 | 6.97 | 6.80 | −1.69 | −0.26 | 1.43 | ||
KCrSe | 7.19 | 7.03 | 6.86 | −1.65 | −0.20 | 1.45 | ||
KMnSe | 7.32 | 7.03 | 6.76 | −1.41 | −0.22 | 1.19 | ||
KFeSe | 7.11 | 6.87 | 6.57 | −2.07 | 0.07 | 2.14 | ||
KCoSe | 7.07 | 6.76 | 6.50 | −1.72 | 0.10 | 1.82 | ||
KNiSe | 7.02 | 6.75 | 6.51 | −1.77 | 0.25 | 2.03 | ||
KCuSe | 7.12 | 6.84 | 6.61 | −1.77 | 0.16 | 1.93 | ||
KZnSe | 7.36 | 7.25 | 7.09 | −1.05 | −0.19 | 0.85 |
Comp. | Phase | Comp. | Phase | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
KScGa | Metal | 7 | −1 | KScGe | Gapless semiconductor | 8 | 0 | ||||||||
0.031 | −0.436 | −0.523 | −0.928 | 7 | −1 | Semiconductor | 8 | 0 | |||||||
0.013 | −0.537 | −0.448 | −0.972 | 7 | −1 | Semiconductor | 8 | 0 | |||||||
KTiGa | 0.136 | 2.667 | 0.106 | 2.909 | 8 | 0 | KTiGe | 0.022 | 1.805 | −0.827 | 1.000 | 9 | 1 | ||
0.010 | 0.789 | −0.096 | 0.703 | 8 | 0 | 0.108 | 1.374 | −0.482 | 1.000 | 9 | 1 | ||||
Gapless semiconductor | 8 | 0 | 0.032 | 1.339 | −0.371 | 1.000 | 9 | 1 | |||||||
KVGa | 0.168 | 4.146 | 0.301 | 4.615 | 9 | 1 | KVGe | 0.062 | 3.635 | −0.797 | 2.900 | 10 | 2 | ||
0.058 | 3.764 | −0.448 | 4.270 | 9 | 1 | 0.091 | 2.937 | −1.025 | 2.003 | 10 | 2 | ||||
0.041 | 3.855 | 0.198 | 4.094 | 9 | 1 | 0.023 | 2.828 | −0.851 | 2.000 | 10 | 2 | ||||
KCrGa | 0.052 | 5.089 | −0.261 | 4.880 | 10 | 2 | KCrGe | 0.007 | 4.991 | −1.754 | 3.244 | 11 | 3 | ||
−0.011 | 4.814 | −0.052 | 4.751 | 10 | 2 | 0.110 | 4.438 | −1.548 | 3.000 | 11 | 3 | ||||
−0.011 | 4.851 | −0.225 | 4.615 | 10 | 2 | 0.034 | 4.280 | −1.314 | 3.000 | 11 | 3 | ||||
KMnGa | −0.086 | 4.624 | −0.875 | 3.663 | 11 | 3 | KMnGe | 0.010 | 4.870 | −0.912 | 3.968 | 12 | 4 | ||
−0.078 | 4.492 | −1.113 | 3.301 | 11 | 3 | 0.120 | 4.756 | −0.876 | 4.000 | 12 | 4 | ||||
−0.119 | 4.301 | −1.092 | 3.090 | 11 | 3 | 0.080 | 4.574 | −0.654 | 4.000 | 12 | 4 | ||||
KFeGa | −0.029 | 3.383 | −0.399 | 2.955 | 12 | 4 | KFeGe | −0.005 | 3.526 | −0.481 | 3.040 | 13 | 5 | ||
−0.023 | 3.311 | −0.519 | 2.769 | 12 | 4 | 0.059 | 3.573 | −0.145 | 3.487 | 13 | 5 | ||||
−0.037 | 3.115 | −0.566 | 2.512 | 12 | 4 | 0.034 | 3.072 | −0.593 | 2.513 | 13 | 5 | ||||
KCoGa | −0.044 | 2.022 | −0.281 | 1.697 | 13 | 5 | KCoGe | −0.051 | 2.112 | −1.484 | 0.577 | 14 | 6 | ||
−0.060 | 1.765 | −0.705 | 1.000 | 13 | 5 | 0.043 | 2.012 | −0.643 | 1.412 | 14 | 6 | ||||
−0.001 | 1.388 | −0.387 | 1.000 | 13 | 5 | 0.023 | 1.189 | −0.337 | 0.875 | 14 | 6 | ||||
KNiGa | −0.020 | 0.315 | −0.159 | 0.136 | 14 | 6 | KNiGe | 0.024 | −0.460 | 0.593 | 0.157 | 15 | 7 | ||
Metal | 14 | 6 | Metal | 15 | 7 | ||||||||||
Metal | 14 | 6 | Metal | 15 | 7 | ||||||||||
KCuGa | Metal | 15 | −3 | KCuGe | −0.029 | 0.036 | −1.112 | −1.105 | 16 | −2 | |||||
Metal | 15 | −3 | Metal | 16 | −2 | ||||||||||
Metal | 15 | −3 | Metal | 16 | −2 | ||||||||||
KZnGa | Metal | 16 | −2 | KZnGe | Metal | 17 | −1 | ||||||||
Metal | 16 | −2 | 0.016 | −0.062 | −0.695 | −0.741 | 17 | −1 | |||||||
Metal | 16 | −2 | −0.002 | −0.015 | −0.096 | −0.103 | 17 | −1 |
Comp. | Phase | Comp. | Phase | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
KScAs | 0.050 | 1.146 | −0.199 | 0.997 | 9 | 1 | KScSe | 0.090 | 1.920 | −0.118 | 1.892 | 10 | 2 | ||
Metal | 9 | 1 | 0.072 | 0.674 | −0.054 | 0.692 | 10 | 2 | |||||||
0.072 | 1.030 | −0.133 | 0.969 | 9 | 1 | 0.259 | 1.793 | −0.118 | 1.934 | 10 | 2 | ||||
KTiAs | 0.044 | 2.371 | −0.415 | 2.000 | 10 | 2 | KTiSe | 0.096 | 3.062 | −0.174 | 2.984 | 11 | 3 | ||
0.140 | 2.193 | −0.333 | 2.000 | 10 | 2 | 0.294 | 2.889 | −0.230 | 2.953 | 11 | 3 | ||||
0.042 | 2.248 | −0.290 | 2.000 | 10 | 2 | 0.263 | 2.915 | −0.193 | 2.985 | 11 | 3 | ||||
KVAs | 0.039 | 3.659 | −0.698 | 3.000 | 11 | 3 | KVSe | 0.090 | 4.167 | −0.698 | 4.000 | 12 | 4 | ||
0.150 | 3.431 | −0.581 | 3.000 | 11 | 3 | 0.252 | 4.014 | −0.581 | 3.986 | 12 | 4 | ||||
0.092 | 3.461 | −0.553 | 3.000 | 11 | 3 | 0.236 | 4.018 | −0.553 | 4.000 | 12 | 4 | ||||
KCrAs | 0.028 | 4.988 | −1.016 | 4.000 | 12 | 4 | KCrse | 0.042 | 5.200 | −1.016 | 5.000 | 13 | 5 | ||
0.104 | 4.652 | −0.756 | 4.000 | 12 | 4 | 0.132 | 5.097 | −0.756 | 4.997 | 13 | 5 | ||||
0.071 | 4.582 | −0.653 | 4.000 | 12 | 4 | 0.137 | 5.060 | −0.653 | 5.000 | 13 | 5 | ||||
KMnAs | 0.057 | 4.963 | −0.020 | 5.000 | 13 | 5 | KMnSe | 0.039 | 5.306 | −0.020 | 5.572 | 14 | 6 | ||
0.094 | 4.911 | −0.005 | 5.000 | 13 | 5 | −0.034 | 4.290 | −0.005 | 3.940 | 14 | 6 | ||||
0.123 | 4.801 | 0.064 | 4.988 | 13 | 5 | 0.089 | 4.054 | 0.035 | 3.717 | 14 | 6 | ||||
KFeAs | 0.018 | 3.641 | 0.477 | 4.136 | 14 | 6 | KFeSe | 0.004 | 3.678 | −0.048 | 3.717 | 15 | 7 | ||
0.032 | 3.699 | 0.269 | 4.000 | 14 | 6 | 0.006 | 3.154 | −0.011 | 3.112 | 15 | 7 | ||||
0.070 | 3.486 | 0.151 | 3.707 | 14 | 6 | 0.033 | 2.985 | 0.151 | 3.007 | 15 | 7 | ||||
KCoAs | −0.007 | 2.189 | −0.712 | 3.717 | 15 | 7 | KCoSe | −0.004 | 2.167 | −0.004 | 2.158 | 16 | 8 | ||
0.055 | 2.519 | 0.412 | 3.112 | 15 | 7 | −0.049 | 2.046 | 0.075 | 2.072 | 16 | 8 | ||||
0.078 | 2.252 | 0.371 | 3.007 | 15 | 7 | 0.005 | 1.893 | 0.106 | 2.004 | 16 | 8 | ||||
KNiAs | 0.001 | 0.840 | 0.188 | 1.029 | 16 | 8 | KNiSe | −0.010 | 0.947 | 0.170 | 1.107 | 17 | 9 | ||
0.022 | 1.017 | 0.528 | 1.567 | 16 | 8 | −0.014 | 0.900 | 0.122 | 1.008 | 17 | 9 | ||||
0.029 | 0.645 | 0.382 | 1.056 | 16 | 8 | 0.006 | 0.827 | 0.167 | 1.000 | 17 | 9 | ||||
KCuAs | −0.004 | 0.060 | −1.132 | −1.076 | 17 | −1 | KCuSe | Gapless semiconductor | 18 | 0 | |||||
−0.001 | −0.081 | −0.423 | 0.505 | 17 | −1 | Semiconductor | 18 | 0 | |||||||
Metal | 17 | −1 | Semiconductor | 18 | 0 | ||||||||||
KZnAs | 0.001 | −0.020 | 0.324 | 0.305 | 18 | 0 | KZnSe | Metal | 19 | 1 | |||||
Semiconductor | 18 | 0 | Metal | 19 | 1 | ||||||||||
Semiconductor | 18 | 0 | Metal | 19 | 1 |
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Özdoğan, K.; Galanakis, I. Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds. Solids 2024, 5, 533-543. https://doi.org/10.3390/solids5040036
Özdoğan K, Galanakis I. Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds. Solids. 2024; 5(4):533-543. https://doi.org/10.3390/solids5040036
Chicago/Turabian StyleÖzdoğan, Kemal, and Iosif Galanakis. 2024. "Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds" Solids 5, no. 4: 533-543. https://doi.org/10.3390/solids5040036
APA StyleÖzdoğan, K., & Galanakis, I. (2024). Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds. Solids, 5(4), 533-543. https://doi.org/10.3390/solids5040036