Concept

Fine electronic structure

Related publications (45)

Role of a higher-dimensional interaction in stabilizing charge density waves in quasi-one-dimensional NbSe3 revealed by angle-resolved photoemission spectroscopy

We revisit charge density wave (CDW) behavior in the archetypal quasi-one-dimensional (quasi-1D) material NbSe3 by high-resolution angle-resolved photoemission spectroscopy measurements utilizing a microfocused laser with a photon energy of 6.3 eV. We pres ...

2020

Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys

Anirudh Raju Natarajan

The free energy plays a fundamental role in theories of phase transformations and microstructure evolution. It encodes the thermodynamic coupling between different fields, such as mechanics and chemistry, within continuum descriptions of non-equilibrium ma ...

Elsevier2020

Investigation of the fine structure of antihydrogen

Shirit Cohen

At the historic Shelter Island Conference on the Foundations of Quantum Mechanics in 1947, Willis Lamb reported an unexpected feature in the fine structure of atomic hydrogen: a separation of the 2S(1/2) and 2P(1/2) states(1). The observation of this separ ...

2020

BiTeCl and BiTeBr: A comparative high-pressure optical study

Arnaud Magrez, Oleg Yazyev, Helmuth Berger, Philippe Bugnon, Ana Akrap, Gabriel Albert Autes

We here report a detailed high-pressure infrared transmission study of BiTeCl and BiTeBr. We follow the evolution of two band transitions: the optical excitation beta between two Rashba-split conduction bands, and the absorption. across the band gap. In th ...

Amer Physical Soc2017

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

Alfredo Pasquarello, Ursula Röthlisberger, Julia Anna Wiktor

We carry out first-principles calculations of band gaps of cubic inorganic perovskites belonging to the class CsBX3, with B = Pb, Sn and X = Cl, Br, I. We use the quasi particle self-consistent GW method with efficient vertex corrections to calculate the e ...

2017

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak

We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...

2017

Origin and Magnitude of 'Designer' Spin-Orbit Interaction in Graphene on Semiconducting Transition Metal Dichalcogenides

Helmuth Berger, Zhe Wang

We use a combination of experimental techniques to demonstrate a general occurrence of spin-orbit interaction (SOI) in graphene on transition metal dichalcogenide (TMD) substrates. Our measurements indicate that SOI is ultrastrong and extremely robust, des ...

Amer Physical Soc2016

Observation of Dirac surface states in the noncentrosymmetric superconductor BiPd

Klaus Kern, Christian Reinhard Ast, Peter Wahl

Materials with strong spin-orbit coupling (SOC) have in recent years become a subject of intense research due to their potential applications in spintronics and quantum information technology. In particular, in systems which break inversion symmetry, SOC f ...

Amer Physical Soc2016

Jahn-Teller versus quantum effects in the spin-orbital material LuVO3

Paul Gregory Freeman, Sándor Tóth, Mechthild Enderle

We report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO3 as driven by the orbital parameter. In particular, we distinguish between models based on orbital ...

American Physical Society2015

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...

2015

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