相关论文: Bulk Electronic Structure of Ni2MnGa studied by De…

Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…

We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…

Charge density wave (CDW) phases are symmetry-reduced states of matter in which a periodic modulation of the electronic charge frequently leads to drastic changes of the electronic spectrum, including the emergence of energy gaps. We…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…

Charge-density-wave (CDW) materials having a strong electron-phonon coupling provide a powerful platform for investigating the intricate interplay between lattice fluctuations and a macroscopic quantum order. Using time- and angle-resolved…

The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…

The Prototypical magnetic memory shape alloy Ni$_2$MnGa undergoes various phase transitions as a function of temperature, pressure, and doping. In the low-temperature phases below 260 K, an incommensurate structural modulation occurs along…

The material KNi$_2$Se$_2$ has recently been shown to possess a number of striking physical properties, many of which are apparently related to the mixed valency of this system, in which there is on average one quasi-localized electron per…

We investigate the structural and electronic reconstruction associated with the commensurate charge-density-wave (CCDW) phase in bulk and monolayer 1T-TaS2 using density functional theory (DFT) and Wannier-based tight-binding modeling.…

The charge density wave (CDW) in solids is a collective ground state combining lattice distortions and charge ordering. It is defined by a complex order parameter with an amplitude and a phase. The amplitude and wavelength of the charge…

Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a…

We carried out a comprehensive study of the electronic, magnetic, and thermodynamic properties of Ni-doped ZrTe$_2$. High quality Ni$_{0.04}$ZrTe$_{1.89}$ single crystals show a possible coexistence of charge density waves (CDW,…

The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…

We measured the optical signature of the charge density waves (CDWs) in the multiband conductor TTF[Ni(dmit)2]2 by electronic Raman scattering. At low energies, a hump develops below 60 K. This hump is associated to the amplitude mode of…

We present in-depth measurements of the electronic band structure of the transition-metal dichalcogenides (TMDs) MoS2 and WS2 using angle-resolved photoemission spectroscopy, with focus on the energy splittings in their valence bands at the…

This article presents a brief overview of our recent work on the nature of long period modulation in the premartensite and martensite phases of Ni2MnGa ferromagnetic shape memory alloy using high resolution synchrotron x-ray powder…

We report on single crystal growth, single crystal x-ray diffraction, physical properties and density functional theory (DFT) electronic structure as well as Fermi surface calculations for two ternary carbides, LuCoC2 and LuNiC2. Electrical…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…