Zobrazeno 1 - 10
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pro vyhledávání: '"Bajaj, Akash"'
Autor:
Simonian, Tigran, Roy, Ahin, Bajaj, Akash, Dong, Rui, Lei, Zheng, Sofer, Zdeněk, Sanvito, Stefano, Nicolosi, Valeria
Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe$_{2}$, a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film, opening the doo
Externí odkaz:
http://arxiv.org/abs/2405.20739
The recent emergence of van der Waals (vdW) ferromagnets has opened new opportunities for designing spintronic devices. We theoretically investigate the coherent spin-dependent transport properties of the vdW ferromagnet Fe$_4$GeTe$_2$, by using dens
Externí odkaz:
http://arxiv.org/abs/2403.10195
We describe how the spin Hall effect (SHE) can be studied from ab-initio by combining density functional theory with the non-equilibrium Green's functions technique for quantum transport into the so-called DFT+NEGF method. After laying down our theor
Externí odkaz:
http://arxiv.org/abs/2401.01658
Autor:
Bajaj, Akash
Since its inception, the widespread use of density functional theory (DFT) as a cost-effective tool for determining the electronic structure of matter has continued to grow in most scientific fields. However, the mean-field description offered by sem
Externí odkaz:
https://hdl.handle.net/1721.1/143195
Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been developed
Externí odkaz:
http://arxiv.org/abs/2204.03810
Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-modified density functional theory (jmDFT) approach with non-empirical
Externí odkaz:
http://arxiv.org/abs/2112.14835
Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT+U
Autor:
Bajaj, Akash, Kulik, Heather J.
Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U approach on
Externí odkaz:
http://arxiv.org/abs/2111.11614
Autor:
Bajaj, Akash, Kulik, Heather J.
While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form of DFT+U,
Externí odkaz:
http://arxiv.org/abs/2103.06781
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