Zobrazeno 1 - 10
of 244
pro vyhledávání: '"Malyi, Oleksandr I."'
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the framework of m
Externí odkaz:
http://arxiv.org/abs/2311.05053
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the electronic st
Externí odkaz:
http://arxiv.org/abs/2307.03849
The conventional understanding has always been that noble gases are chemically inert and do not affect materials properties. This belief has led to their use as a standard reference in various experimental applications through noble gas implantation.
Externí odkaz:
http://arxiv.org/abs/2306.12252
Traditional solid-state physics has long correlated the optical properties of materials with their electronic structures. However, recent discoveries of intrinsic gapped metals have challenged this classical view. Gapped metals possess electronic pro
Externí odkaz:
http://arxiv.org/abs/2304.14002
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
Autor:
Khan, Muhammad Rizwan, Gopidi, Harshan Reddy, Darabian, Hamid Reza, Pawlak, Dorota A., Malyi, Oleksandr I.
Using the first-principles calculations and La3Te4 as an example of an n-type gapped metal, we demonstrate that gapped metals can develop spontaneous defect formation resulting in off-stoichiometric compounds. Importantly, these compounds have differ
Externí odkaz:
http://arxiv.org/abs/2303.04872
Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, here, using the example of La3Te4, we demonstrate that in n-type gapped metals having a large
Externí odkaz:
http://arxiv.org/abs/2212.03611
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
The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials become a rou
Externí odkaz:
http://arxiv.org/abs/2211.02782
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