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The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…
We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-violating defects cost energy. We show that carriers in the…
As implemented in the commercialized device modeling software, the four-state nonradiative multi-phonon model has attracted intensive attention in the past decade for describing the physics in negative bias temperature instability (NBTI)…
Neutron scattering experiments have recently been performed in the superconducting state of UPt3 to determine the structure of the vortex lattice. The data show anomalous field dependence of the aspect ratio of the unit cell in the B phase.…
We investigate the nature of the 5$f$ electrons in the unconventional odd-parity superconductor UTe$_2$, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using…
Quantum electronic matter has long been understood in terms of two limiting behaviors of electrons: one of delocalized metallic states, and the other of localized magnetic states. Understanding the strange metallic behavior which develops…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
We study the effects of charged impurity scattering on the electronic transport properties of <110>-oriented Si nanowires in a gate-all-around geometry, where the impurity potential is screened by the gate, gate oxide and conduction band…
Defects are believed to play a fundamental role in the supersolid state of 4He. We have studied solid 4He in two dimensions (2D) as function of the number of vacancies n_v, up to 30, inserted in the initial configuration at rho = 0.0765…
We investigate theoretically the non-equilibrium transport properties of carbon nanotube quantum dots. Owing to the two-dimensional band structure of graphene, a double orbital degeneracy plays the role of a pseudo-spin, which is entangled…
Defects in semiconductors acting as optically active spin qubits are intriguing objects of fundamental study and future technological developments. These defect-based color centers are of particular interest for detection and response to…
We report the proximity induced anomalous transport behavior in a Nb Bi1.95Sb0.05Se3 heterostructure. Mechanically Exfoliated single crystal of Bi1.95Sb0.05Se3 topological insulator (TI) is partially covered with a 100 nm thick Niobium…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…
We present a calculation of a 'modulated' superconducting state in iron-selenide superconductors. The zero-momentum $d-$wave pairing breaks the translational symmetry of the conventional BaFe$_2$Se$_2$-like crystal of $I4/mmm$ space group.…
Intermetallic silicide compounds, LaScSi and Y$_5$Si$_3$, known for being hydrogen (H) storage materials, are drawing attention as candidates for electrides in which anions are substituted by unbound electrons. It is inferred from a muon…
The heavy fermion properties are reviewed on selected examples often studied in Grenoble. The physical problems are presented as example of exotic matter at low temperature with three major insights: the localisation of the 4f electrons,…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
A charge-$4e$ superconductor forms due to the condensation of quartets of electrons. While in previous works the mechanism for the formation of charge-$4e$ superconductivity has been analyzed in terms of the binding of Cooper pairs in…
Altermagnetism is an emerging series of unconventional magnetic materials characterized by time-reversal symmetry breaking and spin-split bands in the momentum space with zero net magnetization. Metallic altermagnets offer unique advantages…