Electronic Structure

Callaway, Joseph

doi:10.1016/b978-0-12-155203-9.50006-7

Cited by 40 publications

(63 citation statements)

References 132 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The optical conductivity tensors are then evaluated by integrating the dipole matrix elements generated using the MLWFs over the entire Brillouin zone with a dense k-mesh of 125×125×1. The absorptive parts of optical conductivity tensor, i.e., real diagonal and imaginary off-diagonal elements, read as [41][42][43],…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Tunable magneto-optical effects in hole-doped group-IIIA metal-monochalcogenide monolayers

2016

View full text Add to dashboard Cite

Because of unusual properties and fascinating prospects for next-generation device applications, twodimensional (2D) materials have attracted enormous attention since graphene was discovered in 2004. Among the 2D materials beyond graphene, group-IIIA metal-monochalcogenide (MX) monolayers (MLs), are receiving increasing interests because their excellent applications on electronics and optoelectronics. Recently, ferromagnetism and half-metallicity have been predicted in hole-doped GaS and GaSe MLs, which promise exciting potentials for semiconductor spintronics. Detection and measurement of spontaneous magnetization in these 2D materials will be essential for their spintronic applications. The magneto-optical (MO) effects not only are a powerful probe of magnetism in 2D materials but also have valuable applications in high-density data-storage technology. Furthermore, anomalous Hall effect is not only an ideal transport probe of itinerant magnetism but also of considerable current interest because of its topological nature. Here we perform a systematic firstprinciples density functional study on the MO Kerr and Faraday effects as well as such important magnetic and transport properties as magneto-crystalline anisotropy energy (MAE) and anomalous Hall conductivity (AHC) of all hole-doped MX (M=Ga, In; X=S, Se, Te) MLs. In this paper, we report the following important findings: (a) gate-tunable MO effects in MX MLs in a broad range of hole concentration; (b) large Kerr and Faraday rotation angles with Kerr angles comparable to wellknown MO 3d-transition-metal multilayers and Faraday angles being among the largest ones reported; (c) tunable MAE and large AHC, making MX MLs suitable for magnetic memory devices current-driven via spin-transfer torque and also promising materials for magnetic field nanosensors with high sensitivity. Superior MO characteristics, together with the other interesting properties, would make MX MLs an excellent family of 2D materials for semiconductor MO and spintronic nanodevices.

show abstract

Section: Methodsmentioning

confidence: 99%

“…On the theoretical side, Guo and Ebert[45] systematically calculated the MO spectra of Fe(Co)/Cu(Ag, Au, Pd, Pt) multilayers using the firstprinciples method. They found that except for the case of Co 2 Pt 1 (q K max =0.62 deg), the Kerr rotation angels in all the other systems are less than 0 43. deg in the energy range of 0∼8 eV.…”

mentioning

confidence: 98%

Tunable magneto-optical effects in hole-doped group-IIIA metal-monochalcogenide monolayers

2016

View full text Add to dashboard Cite

show abstract

“…where g v is the valley degeneracy, m * es is the relative effective mass of source electrons, and K es (𝜖) is the collective energy spectrum of source electrons, [38,43] taking into account the energy-level occupancy described by the Maxwell-Boltzmann distribution in thermal equilibrium. However, what is of particular interest is the situation where the system is driven away from thermal equilibrium by applied V DS .…”

Section: Landauer-qflps Modelingmentioning

confidence: 99%

Landauer‐QFLPS Model for Mixed Schottky‐Ohmic Contact Two‐Dimensional Transistors

Yan,

Hou,

Xue

et al. 2023

Advanced Science

View full text Add to dashboard Cite

Two‐dimensional material‐based field‐effect transistors (2DM‐FETs) are playing a revolutionary role in electronic devices. However, before electronic design automation (EDA) for 2DM‐FETs can be achieved, it remains necessary to determine how to incorporate contact transports into model. Reported methods compromise between physical intelligibility and model compactness due to the heterojunction nature. To address this, quasi‐Fermi‐level phase space theory (QFLPS) is generalized to incorporate contact transports using the Landauer formula. It turns out that the Landauer‐QFLPS model effectively overcomes the issue of concern. The proposed new formula can describe 2DM‐FETs with Schottky or Ohmic contacts with superior accuracy and efficiency over previous methods, especially when describing non‐monotonic drain conductance characteristics. A three‐bit threshold inverter quantizer (TIQ) circuit is fabricated using ambipolar black phosphorus and it is demonstrated that the model accurately predicts circuit performance. The model could be very effective and valuable in the development of 2DM‐FET‐based integrated circuits.

show abstract

“…Let us note that, the identity e ia•(p+qr×B/2) = e ia•p e i(qB×a)•r/2 fulfills due to the fact, that only different components of p and r are involved in (p + qr × B/2) and hence [e ia•p , e i(qB×a)•r/2 ] = 0. It can be shown, that [ Ĵ(a), ĤM ] = 0, however [ Ĵt 1 (a), Ĵt 2 (a)] = 0 [333,335]. Therefore, Ĵ(a) is a good choice to describe translation in the presence of a homogeneous magnetic field, but the algebra of these operators is so complicated, that it prohibited any possibility of an efficient application.…”

Section: Periodic Systems In Magnetic Fieldmentioning

confidence: 99%

“…A ′ (r, t) = A(r, t) + ∇f (r) and simultaneously φ ′ (r, t) = φ(r) − ∂f ∂t does not effect the observables, e.g. E j eigenvalues, but transforms the Hamiltonian and its eigenvectors: r) unitary transformation [335,422]. We are already familiar with the scalar potential gauge, for homogeneous electric field, E; where A(r, t) = 0, φ(r, t) = −Er and q = −1 as a charge of an electron.…”

Section: Appendix a Multipole Matrix Elements A1 Matrix Elements With...mentioning

confidence: 99%

Theoretical developments and computational studies in chiroptical spectroscopies

Nagy¹

2015

View full text Add to dashboard Cite

Abbreviations all-π effective π-electron method based on ab initio parametrization BZ Brillouin zone CNS carbon nanostructure CCNS chiral carbon nanostructure CO crystal orbial CPHF coupled-perturbed Hartree-Fock CPKS coupled-perturbed Kohn-Sham DFT density functional theory EOM equation of motion FFR far from resonance HSAB helical symmetry adapted basis HUC helical unit cell IFM intermediate frequency modes MTOM modern theory of orbital magnetization MTP modern theory of polarization OA optical activity OR orbital relaxation ROA Raman optival activity RROA resonance Raman optival activity SCP scattered circular polarization SOS sum over states STA short time approximation STO Slater type orbital SWCNT single walled carbon nanotube TB tight binding TDPT time-dependent perturbation theory TDSE time-dependent Schrödinger equation TSAB translational symmetry adapted basis TUC translational unit cell VCD vibrational circular dichroism VPM vector potential method ZDO zero differential overlap vi M periodic magnetic dipole moment T periodic electric quadrupole moment vii

show abstract

Electronic Structure

Cited by 40 publications

References 132 publications

Tunable magneto-optical effects in hole-doped group-IIIA metal-monochalcogenide monolayers

Tunable magneto-optical effects in hole-doped group-IIIA metal-monochalcogenide monolayers

Landauer‐QFLPS Model for Mixed Schottky‐Ohmic Contact Two‐Dimensional Transistors

Theoretical developments and computational studies in chiroptical spectroscopies

Contact Info

Product

Resources

About