Related papers: First-principles-based method for electron localiz…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Many-body localization (MBL) addresses the absence of thermalization in interacting quantum systems, with non-ergodic high-energy eigenstates behaving as ground states, only area-law entangled. However, computing highly excited many-body…
Rational design of artificial lattices yields effects unavailable in simple solids, and vertical superlattices of multilayer semiconductors are already used in optical sensors and emitters. Manufacturing lateral superlattices remains a much…
The phenomenon of Anderson localization wherein non-interacting electrons are localized by quenched impurities is a subject matter that has been extremely well studied. However, localization transition under the combined influence of…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
When hexagonal boron nitride (hBN) and graphene are aligned at zero or small twist angle, a moir\'e structure is formed due to the small lattice constant mismatch between the two structures. In this work, we analyze magnetic ordering…
Many-body localization (MBL) is currently a hot issue of interacting systems, in which quantum mechanics overcomes thermalization of statistical mechanics. Like Anderson localization of non-interacting electrons, disorders are usually…
As a measure to ascertain whether a system is metallic or insulating, localization length $\lambda_N$, which represents the spread of electron distribution, can be a useful quantity, especially for approaching a metal-insulator transition…
Quantum sensing based on solid-state spin defects provides a uniquely versatile platform for imaging physical properties at the nanoscale under diverse environmental conditions. Operation of most sensors used to-date is based on projective…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
By merging single-site typical medium theory with density functional theory we introduce a self-consistent framework for electronic structure calculations of materials with substitutional disorder which takes into account Anderson…
We numerically simulate the low-energy properties of interacting electrons in a random potential using the Hartree-Fock based exact diagonalization method. In particular, we investigate how the transport properties are influenced by the…
We report on electron spin resonance (ESR) spectroscopy of boron-vacancy (V$_\text{B}^-$) centers hosted in isotopically-engineered hexagonal boron nitride (hBN) crystals. We first show that isotopic purification of hBN with $^{15}$N yields…
We study the transport properties of two electrons in a quasi one-dimensional disordered wire. The electrons are subject to both, a disorder potential and a short range two-body interaction. Using the approach developed by Iida et al. […
Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms…
We report strong localization of 2D electron gas in LaAlO3 / SrTiO3 epitaxial thin-film heterostructures grown on (LaAlO3)0.3-(Sr2AlTaO3)0.7 substrates by using pulsed laser deposition with in-situ reflection high-energy electron…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We study the Anderson localization in a weakly coupled multilayer system with a strong magnetic field perpendicular to the layers. The phase diagram of 1/3 flux quanta per plaquette is obtained. The phase diagram shows that a…
Lattice deformation is a powerful way to engineer the properties of two-dimensional (2D) materials, making their precise measurement an important challenge for both fundamental science and technological applications. Here, we demonstrate…
The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have…