Related papers: Incorporating static intersite correlation effects…
The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate…
The metal-insulator transition (MIT) in correlated oxide systems opens up a new paradigm to trigger the abruption in multiple physical functionalities, enabling the possibility in unlocking exotic quantum states beyond conventional phase…
Vanadium dioxide (VO2) has drawn significant attention for its near room temperature insulator to metal transition and associated structural phase transition. The underlying Physics behind the temperature induced insulator to metal and…
We study the correlated electronic structure and local spin behaviour of the copper-substituted lead-vanadium bromine apatite Pb$_9$Cu(VO$_4$)$_6$Br$_2$ using DFT+DMFT with a two-orbital Cu-centred low-energy model. Simulations are done for…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
In this paper, we present a metamaterial structure of Dirac and vanadium dioxide and investigate its optical properties using the finite-difference time-domain (FDTD) technique. Using the phase transition feature of vanadium dioxide, the…
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…
The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…
Vanadium dioxide (VO$_2$) is a strongly-correlated material that exhibits insulator-to-metal transition (IMT) near room temperature, which makes it a promising candidate for applications in nanophotonics or optoelectronics. However,…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
The metal-insulator transition (MIT) in vanadium dioxide VO$_2$ due to V-V dimerization has been extensively discussed for decades. While it is widely acknowledged that electron correlations, Peierls instabilities, and molecular orbital…
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…
Supported vanadia catalysts are modeled within the cluster DFT approach to get an insight into the mechanism in which the support affects the activity of vanadia in the oxidation processes. The energy of the V=O group dissociation chosen as…
We combine ultrafast electron diffraction and time-resolved terahertz spectroscopy measurements to unravel the connection between structure and electronic transport properties during the photoinduced insulator-metal transitions in vanadium…
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising functional material for many applications, e.g. as chemical…
Materials that undergo reversible metal-insulator transitions are obvious candidates for new generations of devices. For such potential to be realised, the underlying microscopic mechanisms of such transitions must be fully determined. In…
Determining the ground state of multi-orbital Hubbard models is critical for understanding strongly correlated electron materials, yet existing methods struggle to simultaneously reach zero temperature and infinite system size. The…
The nature of the insulator-to-metal phase transition in vanadium dioxide (VO2) is one of the longest-standing problems in condensed-matter physics. Ultrafast spectroscopy has long promised to determine whether the transition is primarily…
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…
Thermally activated abrupt switching between localized and itinerant electronic states during the insulator-metal transition (IMT) in correlated oxide systems serves as a powerful platform for exploring exotic physical phenomena and device…