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Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
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A1 Journal article |
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Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
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3 |
Issue |
4 |
Pages |
043024 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
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000707506500001 |
Publication Date |
2021-10-11 |
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UA library record; WoS full record; WoS citing articles |
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OpenAccess |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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Volume |
14 |
Issue |
15 |
Pages |
4167 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
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000682047700001 |
Publication Date |
2021-07-27 |
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1996-1944 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.654 |
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OpenAccess |
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Most recent IF: 2.654 |
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Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
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Van de Put, M.L.; Vandenberghe, W.G.; Magnus, W.; Sorée, B.; Fischetti, M.V. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Modeling of inter-ribbon tunneling in graphene |
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P1 Proceeding |
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2015 |
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18th International Workshop On Computational Electronics (iwce 2015) |
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P1 Proceeding; Condensed Matter Theory (CMT) |
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The tunneling current between two crossed graphene ribbons is described invoking the empirical pseudopotential approximation and the Bardeen transfer Hamiltonian method. Results indicate that the density of states is the most important factor determining the tunneling current between small (similar to nm) ribbons. The quasi-one dimensional nature of graphene nanoribbons is shown to result in resonant tunneling. |
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Ieee |
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New york |
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978-0-692-51523-5 |
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UA library record; WoS full record |
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Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:134997 |
Serial |
4206 |
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Permanent link to this record |