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We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Despite many studies on how geometry can be used to control the electronic properties of graphene, certain limitations to fabrication of designed graphene nanostructures exist. Here, we demonstrate controlled topographical replication of…
The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion.…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
Quantum simulation provides a powerful route for exploring many-body phenomena beyond the capabilities of classical computation. Existing approaches typically proceed in the forward direction: a model Hamiltonian is specified, implemented…
Neutron scattering characterization of materials allows for the study of entanglement and microscopic structure, but is inefficient to simulate classically for comparison to theoretical models and predictions. However, quantum processors,…
Motivated by recent experimental progress in preparing encapsulated graphene sheets with ultra-high mobilities up to room temperature, we present a theoretical study of dc transport in doped graphene in the hydrodynamic regime. By using the…
Nanoscale photothermal sources find important applications in theranostics, imaging, and catalysis. In this context, graphene offers a unique suite of optical, electrical, and thermal properties, which we exploit to show self-consistent…
We propose a multi-layer graphene-based device in which storage and release of atomic hydrogen is obtained by exploiting and controlling the corrugation of the layers. The proposal is based on density-functional simulations of hydrogen…
We present a thermal device based on the near-field interaction between two substrates made of a polar and a metal-insulator-transition material. As a result of the temperature dependence of the optical properties, this device acts as a…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
We demonstrate that the plasmonic properties of realistic graphene and graphene-based materials can effectively and accurately be modeled by a novel, fully atomistic, yet classical, approach, named $\omega$FQ. Such model is able to…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Graphene nanoribbons (GNRs) have attracted a strong interest from researchers worldwide, as they constitute an emerging class of quantum-designed materials. The major challenges towards their exploitation in electronic applications include…
Given quantum hardware that enables sampling from a family of natively implemented Hamiltonians, how well can one use that hardware to sample from a Hamiltonian outside that family? A common approach is to minor embed the desired…
We have investigated the quantum capacitance ($C_Q$) in functionalized graphene, modified with ad-atoms from different groups in the periodic table. Changes in the electronic band structure of graphene upon functionalization and…
In this paper we present an extensive study of the thermodynamic properties of the two-dimensional quantum Heisenberg antiferromagnet on the square lattice; the problem is tackled by the pure-quantum self-consistent harmonic approximation,…
We propose a distant-neighbor quantum-mechanical (DNQM) approach to study the linear and nonlinear optical properties of graphene nanoflakes (GNFs). In contrast to the widely used tight-binding description of the electronic states that…