Related papers: First-principles DFT + GW study of the Te antisite…

A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…

TaTe$_4$ is a quasi-1D tetrachalcogenide that exhibits a CDW instability caused by a periodic lattice distortion. Recently, pressure-induced superconductivity has been achieved in this compound, revealing a competition between these…

We investigate the layered magnetic semiconductor EuTe4, focusing on its intricate charge-density wave (CDW) states near and above room temperature through single-crystal X-ray diffraction (XRD), magnetic, and thermoelectric…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

Time-resolved dynamics in charge-density-wave materials have revealed interesting out-of-equilibrium electronic responses. However these are typically only performed in a single material possessing a CDW. As such, it is challenging to…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

We use scanning tunneling microscopy (STM) to study charge density wave (CDW) states in the rare-earth di-telluride, CeTe$_{2}$. In contrast to previous experimental and first-principles studies of the rare-earth di-tellurides, our STM…

First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-$T_C$ copper oxides. The…

The charge-density-wave (CDW) mechanism of the 3D quantum Hall effect has been observed recently in ZrTe$_5$ [Tang et al., Nature 569, 537 (2019)]. Different from previous cases, the CDW forms on a one-dimensional (1D) band of Landau…

The charge density wave (CDW) phase in 1$T$-TiSe$_2$ is investigated using angle resolved photoemission spectroscopy (ARPES) and neutron scattering measurements. Our ARPES results reveal a clear temperature dependence of the chemical…

The dynamics of the photoinduced commensurate to incommensurate charge density wave (CDW) phase transition in 4Hb-TaSe2 are investigated by femtosecond electron diffraction. In the perturbative regime the CDW reforms on a 150 ps timescale,…

The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with…

A series of $1T$-Fe$_x$Ta$_{1-x}$SSe (0 $\leq x \leq$ 0.1) single crystals was fabricated via the chemical-vapor-transport (CVT) method and investigated by structure, transport, and magnetic measurements along with the…

We report on a transient optical reflectivity study of the charge density wave (CDW) in CuxTiSe2 single crystals. Our measurements reveal that the system undergoes a quantum phase transition at x=0.04 from a strong commensurate CDW (x<0.04)…

We present a study of charge density wave (CDW) ordering in CeTe$_3$ at room temperature using a scanning tunneling microscope and Raman spectroscopy. Two characteristic CDW ordering wavevectors obtained from the Fourier analysis are…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

We report the studies of high-quality HgTe/(Cd,Hg)Te quantum wells (QWs) with a width close to the critical one $d_c$, corresponding to the topological phase transition and graphene like band structure in view of their applications for…

We have performed angle-resolved photoemission spectroscopy on epitaxial VTe2 films to elucidate the relationship between the fermiology and charge-density waves (CDW). We found that a two-dimensional triangular pocket in 1 monolayer (ML)…

We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…