Development of Density Functional Theory for Plasmon-Assisted Superconductivity

2014 ◽  
Vol 95 ◽  
pp. 186-195
Author(s):  
Ryotaro Arita ◽  
Ryosuke Akashi
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Coulomb Interaction ◽  
Present Method ◽  
Density Functional ◽  
Low Energy ◽  
Dynamical Structure ◽  
Unconventional Superconductivity ◽  
Functional Theory ◽  
Charge Fluctuations

A new scheme of density functional theory (DFT) for unconventional superconductivity is reviewed.To include the effect of charge fluctuations such as low-energy plasmons or excitons, we extendthe conventional formalism of superconducting DFT where the dynamical structure of the screened Coulomb interaction is neglected.We applied the present method to fcc Li under high pressure. We show that the agreement between thetheory and experiment is considerably improved. The present result indicates that plasmons cancooperate with phonons and enhance the pairing instability.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

scholarly journals Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6831
Author(s):  
Tianming Li ◽  
Junyu Fan ◽  
Zhuoran Wang ◽  
Hanhan Qi ◽  
Yan Su ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Uniaxial Compression ◽  
Density Functional ◽  
Structural Parameters ◽  
Energetic Material ◽  
Structure Stability ◽  
Vibrational Properties ◽  
Detailed Knowledge ◽  
Functional Theory

The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions.

The Interaction between Graphene and the SiC Substrate: Ab Initio Calculations for Polar and Nonpolar Surfaces

2016 ◽  
Vol 858 ◽  
pp. 1125-1128
Author(s):  
Ioannis Deretzis ◽  
Filippo Giannazzo ◽  
Antonino La Magna
Keyword(s):  
Density Functional Theory ◽  
Energy Spectrum ◽  
Density Functional ◽  
Low Energy ◽  
Electrical Characteristics ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Exclusive Property

Notwithstanding the graphitization of SiC under high thermal treatment can take place for all SiC surfaces, the quality of the resulting graphene as well as its structural and electrical characteristics strongly depend on the SiC face where growth has taken place. In this paper we use the density functional theory to analyze the structural and electronic properties of epitaxial graphene grown on three different SiC planes. Calculations are presented for the (6√3×6√3)R30°-reconstructed SiC(0001) surface (Si face) as well as the nonpolar SiC(11-20) and SiC(1-100) planes. We argue that the formation of a strongly-bound interface buffer layer is an exclusive property of the SiC(0001) surface. Moreover, our results indicate that nonpolar planes give rise to graphene with a nearly ideal low-energy spectrum.

scholarly journals Proton dynamics in high-pressure ice-VII from density functional theory

2020 ◽  
Vol 102 (18) ◽  
Author(s):  
Florian Trybel ◽  
Michael Cosacchi ◽  
Thomas Meier ◽  
Vollrath Martin Axt ◽  
Gerd Steinle-Neumann
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Functional Theory ◽  
Proton Dynamics
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