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Raman spectrum of graphene and graphene layers.
TLDR
This work shows that graphene's electronic structure is captured in its Raman spectrum that clearly evolves with the number of layers, and allows unambiguous, high-throughput, nondestructive identification of graphene layers, which is critically lacking in this emerging research area.
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
TLDR
An integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials, evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project.
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Advanced capabilities for materials modelling with Quantum ESPRESSO
TLDR
Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
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Breakdown of the adiabatic Born-Oppenheimer approximation in graphene.
TLDR
It is shown that ABO fails in graphene, a zero-bandgap semiconductor that becomes a metal if the Fermi energy is tuned applying a gate voltage, Vg, which induces a stiffening of the Raman G peak that cannot be described within ABO.
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All-electron magnetic response with pseudopotentials: NMR chemical shifts
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is…
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Kohn anomalies and electron-phonon interactions in graphite.
TLDR
It is demonstrated that graphite phonon dispersions have two Kohn anomalies at the Gamma-E(2g) and K-A'1 modes, and by an exact analytic derivation, it is shown that the slope of these kinks is proportional to the square of the electron-phonon coupling (EPC).
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Theory of double-resonant Raman spectra in graphene: Intensity and line shape of defect-induced and two-phonon bands
We calculate the double resonant (DR) Raman spectrum of graphene, and determine the lines associated to both phonon-defect processes, and two-phonons ones. Phonon and electronic dispersions reproduce…
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Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study
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Phonon anharmonicities in graphite and graphene.
TLDR
In graphene, the phonon anharmonic lifetimes and decay channels of the A(1)' mode at K dominate over E(2g) at Gamma and couple strongly with acoustic phonons, highlighting how ballistic transport in carbon-based interconnects requires careful engineering of phonon decays and thermalization.
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Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
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