相关论文: Drastic changes of electronic structure and crysta…

Bulk and thin films ZnO and TiO2 samples were doped with Sn by pulsed ion implantation and studied by means of X-ray photoelectron core-level and valence band spectroscopy as well as density functional theory calculations for comprehensive…

We have studied the correlation between the structural distortion and the electronic/magnetic properties in single-crystalline (Lu,Sc)Fe$_2$O$_4$ (Sc=0.05 and 0.3) by using X-ray diffraction (XRD), magnetic susceptibility, and X-ray…

We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…

An anomalous $(2\times2)$ charge density wave (CDW) phase emerges in monolayer 1T-TiTe$_2$ which is absent for the bulk compound, and whose origin is still poorly understood. Here, we investigate the electronic band structure evolution…

Electronic structure and optical band gap of CoFe2O4 thin films grown on (001) oriented LaAlO3 have been investigated. Surprisingly, these films show additional Raman modes at room temperature as compared to a bulk spinel structure. The…

In this work, we investigate and compare the electronic structures of SrTiO3 and KTaO3 under ultraviolet (UV) light induced electron doping. Using angle-resolved photoemission spectroscopy (ARPES), the evolution of the surface electronic…

In a topological crystalline insulator (TCI) the inversion of the bulk valence and conduction bands is a necessary condition to observe surface metallic states. Solid solutions of Pb$_{1-x}$Sn$_x$Te have been shown to be TCI, where band…

Layered semimetallic van der Waals materials TiSe2 has attracted a lot of attention because of interplay of a charge density wave (CDW) state and superconductivity. Its sister compound TiS2, being isovalent to TiSe2 and having the same…

Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…

An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab-initio electronic structure computations. Motivated by…

We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…

The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…

We used x-ray absorption spectroscopy to study the orbital symmetry and the energy band splitting of (111) LaAlO${_3}$/SrTiO${_3}$ and LaAlO${_3}$/EuTiO${_3}$/SrTiO${_3}$ heterostructures, hosting a quasi two-dimensional electron system…

Micrometric domains of precise ferroelectric polarization have been written into a 20 nm thick epitaxial thin film of BaTiO3(001) (BTO) on a Nb doped SrTiO3 (STO) substrate using PiezoForce Microscopy (PFM). The domain dependent electronic…

The neutrally-charged silicon vacancy in diamond is a promising system for quantum technologies that combines high-efficiency, broadband optical spin polarization with long spin lifetimes (T2 ~ 1 ms at 4 K) and up to 90% of optical emission…

In-situ diffuse neutron scattering experiments revealed that when electric current is passed through single crystals of rutile TiO2 under conditions conducive to flash sintering, it induces the formation of parallel planes of oxygen…

In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…

Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…

The electronic structure of some low index surfaces for martensitic B19'-TiNi and B19-TiPd were investigated using the full-potential linearized augmented plane wave method. The alteration of the electronic structure upon martensitic…

2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the…