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Related papers: Correlation Driven Phonon Anomalies in Bulk FeSe

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Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…

Interactions between the lattice and charge carriers can drive the formation of phases and ordering phenomena that give rise to conventional superconductivity, insulator-to-metal transitions, and charge-density waves. These couplings also…

This first-principles study investigates the structural, electronic, lattice dynamical properties, and electron-phonon coupling in ferromagnetic cubic B20 FeGe under applied pressure. The implemented spin-scaling exchange-correlation (ssxc)…

Superconductivity · Physics 2025-10-28 R. A. Tonacatl-Monez , R. Heid , O. De la Peña-Seaman

We measured phonon frequencies and linewidths in doped and undoped BaFe2As2 single crystals by inelastic x-ray scattering and compared our results with density functional theory (DFT) calculations. In agreement with previous work, the…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Materials Science · Physics 2024-01-30 Zi-Kui Liu

Simulation and experimental studies have demonstrated non-equilibrium ordering in driven colloidal suspensions: with increasing driving force, a uniform colloidal mixture transforms into a locally demixed state characterized by the lane…

Soft Condensed Matter · Physics 2024-07-16 Hiroshi Frusawa

For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…

Strongly Correlated Electrons · Physics 2024-02-02 A. D. N. James , E. I. Harris-Lee , S. B. Dugdale

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Materials Science · Physics 2008-02-03 C. Ratsch , P. Ruggerone , M. Scheffler

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

Strongly Correlated Electrons · Physics 2020-09-23 T. N. Stanislavchuk , G. L. Pascut , A. P. Litvinchuk , Z. Liu , S. Choi , M. J. Gutmann , B. Gao , K. Haule , V. Kiryukhin , S. -W. Cheong , A. A. Sirenko

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Materials Science · Physics 2023-01-06 Kameyab Raza Abidi , Pekka Koskinen

We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…

Materials Science · Physics 2018-10-26 Kevin-Davis Richler , Simone Fratini , Sergio Ciuchi , Didier Mayou

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

Strongly Correlated Electrons · Physics 2020-07-28 Eric B. Isaacs , Chris A. Marianetti

We combine electron energy-loss spectroscopy (EELS) and density functional theory (DFT) calculations to study the dispersion and effective mass of excitons in the bulk of WSe$_2$. Our EELS data suggest substantial deviations from the…

Mesoscale and Nanoscale Physics · Physics 2016-08-10 R. Schuster , Y. Wan , M. Knupfer , B. Büchner

The dynamical mean field theory (DMFT), which is successful in the study of strongly correlated fermions, was recently extended to boson systems [Phys. Rev. B {\textbf 77}, 235106 (2008)]. In this paper, we employ the bosonic DMFT to study…

Quantum Gases · Physics 2015-05-13 Wen-Jun Hu , Ning-Hua Tong

We derive a dynamical mean-field theory for mixtures of interacting bosons and fermions on a lattice (BF-DMFT). The BF-DMFT is a comprehensive, thermodynamically consistent framework for the theoretical investigation of Bose-Fermi mixtures…

Quantum Gases · Physics 2022-06-15 Krzysztof Byczuk , Dieter Vollhardt

Electronic nematicity is an important order in most iron-based superconductors, and FeSe represents a unique example, in which nematicity disentangles from spin ordering. It is commonly perceived that this property arises from strong…

Strongly Correlated Electrons · Physics 2020-07-30 Xuanyu Long , Shunhong Zhang , Fa Wang , Zheng Liu

The lattice dynamics for NiCo, NiFe, NiFeCo, NiFeCoCr, and NiFeCoCrMn medium to high entropy alloy have been investigated using the DFT calculation. The phonon dispersions along three different symmetry directions are calculated by the…

Materials Science · Physics 2020-08-22 Mina Aziziha , Saeed Akbarshahi

Nematic order is ubiquitous in liquid crystals and is characterized by a rotational symmetry breaking in an otherwise uniform liquid. Recently a similar phenomenon has been observed in some electronic phases of quantum materials related to…

Superconductivity · Physics 2017-08-11 F. Weber , D. Parshall , L. Pintschovius , J. -P. Castellan , M. Merz , Th. Wolf , M. Schütt , R. M. Fernandes , D. Reznik

We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…

Superconductivity · Physics 2014-11-10 I. Perez , J. A. Mcleod , R. J. Green , R. Escamilla , V. Ortiz , A. Moewes

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

Materials Science · Physics 2013-01-30 Jiří Klimeš , Angelos Michaelides
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