Zobrazeno 1 - 10
of 3 033
pro vyhledávání: '"Zunger, A."'
Autor:
Munoz, Gary D. Lopez, Minnich, Amanda J., Lutz, Roman, Lundeen, Richard, Dheekonda, Raja Sekhar Rao, Chikanov, Nina, Jagdagdorj, Bolor-Erdene, Pouliot, Martin, Chawla, Shiven, Maxwell, Whitney, Bullwinkel, Blake, Pratt, Katherine, de Gruyter, Joris, Siska, Charlotte, Bryan, Pete, Westerhoff, Tori, Kawaguchi, Chang, Seifert, Christian, Kumar, Ram Shankar Siva, Zunger, Yonatan
Generative Artificial Intelligence (GenAI) is becoming ubiquitous in our daily lives. The increase in computational power and data availability has led to a proliferation of both single- and multi-modal models. As the GenAI ecosystem matures, the nee
Externí odkaz:
http://arxiv.org/abs/2410.02828
Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing the format
Externí odkaz:
http://arxiv.org/abs/2408.00145
Large Language Models (LLMs), while powerful, are built and trained to process a single text input. In common applications, multiple inputs can be processed by concatenating them together into a single stream of text. However, the LLM is unable to di
Externí odkaz:
http://arxiv.org/abs/2403.14720
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-8 (2024)
Abstract Transition metal d-electron oxides with an odd number of electrons per unit cell are expected to form metals with partially occupied energy bands, but exhibit in fact a range of behaviors, being either insulators, or metals, or having insula
Externí odkaz:
https://doaj.org/article/97552b1c383345d39c9e3e9fd69fa10a
Autor:
Malyi, Oleksandr I., Zunger, Alex
The YNiO$_3$ nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM metal. Such
Externí odkaz:
http://arxiv.org/abs/2303.08199
Compounds having an odd number of electrons with the same orbital character in occupied and unoccupied band edge states would be expected to have band degeneracy at the Fermi energy, making such reference system metals. Yet, many ABO3 oxide perovskit
Externí odkaz:
http://arxiv.org/abs/2211.15563
Many textbook physical effects in crystals are enabled by some specific symmetries. In contrast to such "apparent effects", "hidden effect X" refers to the general condition where the nominal global system symmetry would disallow the effect X, wherea
Externí odkaz:
http://arxiv.org/abs/2211.09921
Autor:
Yuan, Lin-Ding, Zunger, Alex
Energy bands in antiferromagnets are generally spin degenerate in the absence of spin-orbit coupling (SOC). Recent studies [Physical Review B 102, 014422 (2020)] identified formal symmetry conditions for crystals for which this degeneracy can be lift
Externí odkaz:
http://arxiv.org/abs/2211.07803
Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice structure (SCLS) of such phases at a given temperature. I
Externí odkaz:
http://arxiv.org/abs/2202.13723
Inorganic Halide perovskites (HP's) of the CsPbX3 (X=I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies. Peculiarly, they have shown, however, an asymmetry in their ability to be doped by holes rather than by electrons. I
Externí odkaz:
http://arxiv.org/abs/2110.11186