Related papers: Bulk Electronic Structure of Ni2MnGa studied by De…

Spin-filtered time-of-flight photoelectron momentum microscopy reveals a systematic variation of the band structure within a series of highly spin-polarized ferromagnetic Heusler compounds with increasing number of valence electrons…

Charge density wave (CDW) is a collective quantum phenomenon with a charge modulation in solids1-2. Condensation of electron and hole pairs with finite momentum will lead to such an ordered state3-7. However, lattice symmetry breaking…

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

A delicate balance between various factors such as site occupancy, composition and magnetic ordering seems to affect the stability of the martensitic phase in Mn$_{2}$Ni$_{1+x}$Sn$_{1-x}$. Using first-principles DFT calculations, we explore…

Complex systems are characterized by strong coupling between different microscopic degrees of freedom. Photoexcitation of such materials can drive them into new transient and long-lived hidden phases that may not have any counterparts in…

Using first-principles based Density Functional Theory (DFT), we have investigated the structural instabilities in the austenite phases of Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys (MSMA). A complete softening…

We present a machine learning (ML) framework for large-scale dynamical simulations of charge density wave (CDW) states. The charge modulation in a CDW state is often accompanied by a concomitant structural distortion, and the adiabatic…

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…

1$T$-TaSe$_2$ is widely believed to host a Mott metal-insulator transition in the charge density wave (CDW) phase according to the spectroscopic observation of a band gap that extends across all momentum space. Previous investigations…

The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in electronic devices and sensors. Using density functional…

We present first-principles calculations of the vibrational properties of the transition metal dichalcogenide 1T-TaS$_2$ for various thicknesses in the high-temperature (undistorted) phase and the low-temperature commensurate charge density…

Charge density wave (CDW) ordering in the prototypical low-dimensional compound NbSe3 is reconsidered. We show that the widely accepted CDW model with two incommensurate modulations, q1 = (0,0.241,0) and q2 = (0.5,0.260,0.5), localized on…

The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…

The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. The calculated band gaps and the valence-band electronic…

In the quasi-2D electron systems of the layered transition metal dichalcogenides (TMD) there is still a controversy about the nature of the transitions to charge-density wave (CDW) phases, i.e. whether they are described by a Peierls-type…

We have investigated the electronic structure of the dilute magnetic semiconductor (DMS) $Ga_{0.98}Mn_{0.02}P$ and compared it to that of an undoped $GaP$ reference sample, using hard X-ray photoelectron spectroscopy (HXPS) and hard X-ray…

Results of the first ab initio simulations of InN/GaN multiquantum well (MQW) system are presented. The DFT results confirm the presence of the polarization charge at InN/GaN interfaces, i.e. at polar InN/GaN heterostructures. These results…

Two Single crystals of Nb3Sn presenting the martensitic anomaly at different temperature and shape, as observed with specific heat measurements, were used to study structural features in the electronic density of states with point contact…

The so-called stripe phase of the manganites is an important example of the complex behaviour of metal oxides, and has long been interpreted as the localisation of charge at atomic sites. Here, we demonstrate via resistance measurements on…