<i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences
We present the results of <i>ab initio</i> studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of th...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-10-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/10/1257 |
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| author | Irina Piyanzina Amir Gumarov Rustam Khaibullin Lenar Tagirov |
| author_facet | Irina Piyanzina Amir Gumarov Rustam Khaibullin Lenar Tagirov |
| author_sort | Irina Piyanzina |
| collection | DOAJ |
| description | We present the results of <i>ab initio</i> studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity concentration exceeds 3 at.%. We also demonstrate that the induced magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron solute. |
| first_indexed | 2024-03-10T06:38:24Z |
| format | Article |
| id | doaj.art-412bcda04d8c4ab5a392a366a7fda894 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T06:38:24Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-412bcda04d8c4ab5a392a366a7fda8942023-11-22T17:54:04ZengMDPI AGCrystals2073-43522021-10-011110125710.3390/cryst11101257<i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position DependencesIrina Piyanzina0Amir Gumarov1Rustam Khaibullin2Lenar Tagirov3Zavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, 420029 Kazan, RussiaZavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, 420029 Kazan, RussiaZavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, 420029 Kazan, RussiaZavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, 420029 Kazan, RussiaWe present the results of <i>ab initio</i> studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity concentration exceeds 3 at.%. We also demonstrate that the induced magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron solute.https://www.mdpi.com/2073-4352/11/10/1257Pd–Fe alloyimpurity ferromagnetismDFT |
| spellingShingle | Irina Piyanzina Amir Gumarov Rustam Khaibullin Lenar Tagirov <i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences Crystals Pd–Fe alloy impurity ferromagnetism DFT |
| title | <i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences |
| title_full | <i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences |
| title_fullStr | <i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences |
| title_full_unstemmed | <i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences |
| title_short | <i>Ab initio</i> Investigation of Impurity Ferromagnetism in the Pd<sub>1−<i>x</i></sub>Fe<sub><i>x</i></sub> Alloys: Concentration and Position Dependences |
| title_sort | i ab initio i investigation of impurity ferromagnetism in the pd sub 1 i x i sub fe sub i x i sub alloys concentration and position dependences |
| topic | Pd–Fe alloy impurity ferromagnetism DFT |
| url | https://www.mdpi.com/2073-4352/11/10/1257 |
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