Zobrazeno 1 - 10
of 437
pro vyhledávání: '"Levchenko, P V"'
Autor:
Fazlizhanova, Dina I., Batulin, Ruslan G., Chupakhina, Tatiana I., Deeva, Yulia. A., Levchenko, Sergey V.
Atomic, electronic, and magnetic structure of LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ mixed-metal Ruddlesden-Popper oxide is investigated theoretically using self-consistent ACBN0 DFT + $U$ approach. We show that the electronic and magnetic properties strongly
Externí odkaz:
http://arxiv.org/abs/2407.00376
Symbolic-inference methods have recently found a broad application in materials science. In particular, the Sure-Independence Screening and Sparsifying Operator (SISSO) performs symbolic regression and classification by adopting compressed sensing fo
Externí odkaz:
http://arxiv.org/abs/2403.15816
Autor:
Tantardini, Christian, Zakaryan, Hayk A., Han, Zhong-Kang, Altalhi, Tariq, Levchenko, Sergey V., Kvashnin, Alexander G., Yakobson, Boris I.
Hardness is a materials' property with implications in several industrial fields, including oil and gas, manufacturing, and others. However, the relationship between this macroscale property and atomic (i.e., microscale) properties is unknown and in
Externí odkaz:
http://arxiv.org/abs/2304.12880
Autor:
Abedi, Saeid, Ahmadpour, Mehdi Tarighi, Baninajarian, Samira, Kahnouji, Hamideh, Hashemifar, S. Javad, Han, Zhong-Kang, Levchenko, Sergey V.
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging problem. St
Externí odkaz:
http://arxiv.org/abs/2211.14644
Autor:
Foppa, Lucas, Purcell, Thomas A. R., Levchenko, Sergey V., Scheffler, Matthias, Ghiringhelli, Luca M.
Symbolic regression identifies key physical parameters describing materials properties by uncovering correlations as nonlinear analytical expressions. However, the pool of expressions grows rapidly with complexity, compromising its efficiency. We tac
Externí odkaz:
http://arxiv.org/abs/2202.13019
Autor:
Zhong, Yaqiong, Hu, Xiaojuan, Sarker, Debalaya, Xia, Qingrui, Xu, Liangliang, Yang, Chao, Han, Zhong-Kang, Levchenko, Sergey V., Cui, Jiaolin
Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/designing materials having higher efficiency than presently available ones
Externí odkaz:
http://arxiv.org/abs/2104.08033
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make them highly
Externí odkaz:
http://arxiv.org/abs/2005.14422
Autor:
Janke, Svenja M., Rossi, Mariana, Levchenko, Sergey V., Kokott, Sebastian, Scheffler, Matthias, Blum, Volker
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level alignment from fir
Externí odkaz:
http://arxiv.org/abs/2004.02617
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