Related papers: First-principles DFT + GW study of the Te antisite…
Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…
Layered transition metal dichalcogenides (TMDs) provide an ideal platform for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order. When TMDs are reduced in thickness to the 2-D…
Charged domain walls (CDW) in ferroelectrics are emerging as functional interfaces with potential applications in nonvolatile memory, logic, and neuromorphic computing. However, CDWs in conventional ferroelectrics are vertical, buried, or…
Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few…
The combination of isochoric heating of solids by free electron lasers (FEL) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense matter (WDM) conditions relevant for…
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…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this…
We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+$U$, $G_0W_0$, $GW_0$ and DFT+DMFT methods. The calculated values of $W$, $U$ and $J$ by cRPA method are $\sim$1.1, $\sim$3.4 and $\sim$0.52 eV,…
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…
We report temperature-dependent transport and x-ray diffraction measurements of the influence of Ti hole doping on the charge density wave (CDW) in 1T-Ta(1-x)Ti(x)S(2). Confirming past studies, we find that even trace impurities eliminate…
Combining the Bethe Ansatz with a functional deviation expansion and using an asymptotic expansion of the Bethe Ansatz equations, we compute the curvature of levels D_n at any filling for the one-dimensional lattice spinless fermion model.…
The two charge-density wave (CDW) transitions in NbSe$_3$ %at wave numbers at $\bm{q_1}$ and $\bm{q_2}$, occurring at the surface were investigated by scanning tunneling microscopy (STM) on \emph{in situ} cleaved $(\bm{b},\bm{c})$ plane.…
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…
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.…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
We report on a systematic study of the structural, magnetic and transport properties of high-purity 1T-VS$_2$ powder samples prepared under high pressure. The results differ notably from those previously obtained by de-intercalating Li from…
We report a significant enhancement of superconducting transition temperature ($\textit{T}_\textrm{c}$) of transition metal dichalcogenide (TMD) superconductor $\textrm{NbTe}_2$ from 0.56 K to 2.8 K. Detailed x-ray structure analysis…