Concept
Tight binding
Related publications (191)
Electronic transport in graphene with out-of-plane disorder
Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...
Berlin2024High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
Alfredo Pasquarello, Haiyuan Wang, Wei Chen
Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particular ...
Amer Chemical Soc2024Automated mixing of maximally localized Wannier functions into target manifolds
Nicola Marzari, Giovanni Pizzi, Junfeng Qiao
Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...
Berlin2023Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals
Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...
EPFL2023Spin, Charge, and ?-Spin Separation in One-Dimensional Photodoped Mott Insulators
We show that effectively cold metastable states in one-dimensional photodoped Mott insulators described by the extended Hubbard model exhibit spin, charge, and q-spin separation. Their wave functions in the large on-site Coulomb interaction limit can be ex ...
AMER PHYSICAL SOC2023Topological Effects in Carbon-based Two-dimensional Nanostructures
Recent advances on low-dimensional and topological materials has greatly inspired the research in condensed matter physics. This thesis is devoted to the computational and theoretical study of topological effects in two-dimensional materials, especially na ...
EPFL2023Phase transition of layer-stacked borophene under pressure
Oleg Yazyev, Quansheng Wu, Xiao Dong
The 8-Pmmn borophene, a boron analog of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of a distorted graphenelike sublattice. First-principles calculations show that stacked 8-Pmmn borophene is transform ...
AMER PHYSICAL SOC2022HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
ELSEVIER2022Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
AMER CHEMICAL SOC2022Nuclear Excitation by Free Muon Capture
Fabrizio Carbone, Ivan Madan, Simone Gargiulo
Efficient excitation of nuclei via exchange of a real or virtual photon has a fundamental importance for nuclear science and technology development. Here, we present a mechanism of nuclear excitation based on the capture of a free muon into the atomic orbi ...
AMER PHYSICAL SOC2022