Publication

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Related publications (35)

Ultrafast Dynamics of Charge Density Waves in 4H(b)-TaSe2 Probed by Femtosecond Electron Diffraction

The dynamics of the photoinduced commensurate-to-incommensurate charge density wave (CDW) phase transition in 4H(b)-TaSe2 are investigated by femtosecond electron diffraction. In the perturbative regime, the CDW re-forms on a 150-ps time scale, which is tw ...

Amer Physical Soc2012

Spectroscopic Studies on Iron-Chalcogenide Superconductors

Ping-Hui Lin

Superconductivity in F-doped LaFeAsO, Tc= 26 K was first reported by Kamihara et al in 2008. Following that, more iron-based superconductors, e.g., (Ba,K)Fe2As2, LiFeAs, and Fe1+yTe1-xSex were discovered. The new class of high Tc superconductors have attra ...

EPFL2011

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Alfredo Pasquarello, Audrius Alkauskas

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well described in semilocal ...

2011

Electronic structure of Zn, Cu and Ni impurities in germanium

Alexandra Sarabando de Carvalho

We present a density functional modelling study of Zn, Cu and Ni impurities in hydrogen-terminated germanium clusters. Their electronic structure is investigated in detail, especially their Jahn-Teller instabilities and electrical levels. Interstitial and ...

2011

Tailoring band gaps of insulators by adsorption at surface defects: Benzoic acids on NaCl surfaces

Wei Chen

The adsorption of benzoic acid and its OH-substituted derivatives, namely, salicylic acid (SA) and parasalicylic acid on various NaCl surfaces has been investigated by density-functional theory with hybrid exchange-correlation functional. The ideal NaCl (1 ...

2009

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

Alfredo Pasquarello, Peter Broqvist, Fabien Devynck

Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...

2007

Fermi surface of layered compounds and bulk charge density wave systems

Corsin Battaglia, Helmuth Berger, Philipp Aebi

A review is given of recent angle-resolved photoemission (ARPES) experiments and analyses on a series of layered charge density wave materials. Important aspects of ARPES are recalled in view of its capability for bulk band, Fermi surface and spectral func ...

2007

Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment

Marco Grioni, Christian Reinhard Ast, Luca Moreschini, Daniela Pacilè

We have studied by angle-resolved photoelectron spectroscopy (ARPES) the band structure of the ordered surface alloy obtained by the deposition of 0.33 monolayers of Pb on the Ag(111) surface. We observe several dispersing features which are well described ...

2006

Atom centered potentials for the description and the design of chemical compounds within density functional theory

Within the Born-Oppenheimer picture of the electronic Schrödinger equation the external potential due to the nuclei influences the resulting expectation values during the self consistent field procedure. In this thesis, the optimization and the benefit of ...

EPFL2005

First-principles molecular-dynamics study of metal-supported nanosystems

Massimiliano Stengel

This thesis is concerned with the theoretical study of the adsorption of molecules and thin films to single-crystal metal surfaces. First-principles electronic calculations are performed in the framework of density functional theory in the local density ap ...

EPFL2004

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.