We present a method to analyze the metal-insulator transition (MIT) due to the band overlap mechanism. It is based on a model with the knowledge of the homogeneous electron gas, combined with results based on the quasiparticle self-consistent $GW$ method. Because of the long-range nature of the Coulomb interaction, the MIT occurs as the first-order phase transition, that is, the band gap becomes negative (band overlap) suddenly at some critical lattice constant.
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in terms of a molecular tight-binding model. We show that $σ_g$ and $σ_u$ bands overlap occurs at rather low pressure, while an insulating state persists at specific orientations up to 200 GPa, in accord with previous work, and is due to opening of hybridization gaps at the Fermi level. We also present calculations of electronic properties such as plasma frequencie…
We analyze the measured optical conductivity spectra using the density-functional-theory-based electronic structure calculation and density-matrix renormalization group calculation of an effective model. We show that, in contrast to a conventional description, the Bose-Einstein condensation of preformed excitons occurs in Ta$_2$NiSe$_5$, despite the fact that a noninteracting band structure is a band-overlap semimetal rather than a small band-gap semiconductor. The system above the transition temperature is therefore not a semimetal, but rather a state of preformed excitons with a finite band …
We report X-ray structural studies of the metal-insulator phase transition in bismuth ferrite, BiFeO3, both as a function of temperature and of pressure (931 oC at atmospheric pressure and ca. 45 GPa at ambient temperature). Based on the experimental results, we argue that the metallic gamma-phase is not rhombohedral but is instead the same cubic Pm3m structure whether obtained via high temperature or high pressure, that the MI transition is second order or very nearly so, that this is a band-type transition due to semi-metal band overlap in the cubic phase and not a Mott transition, and that …
We report structural, magnetization, electrical resistivity and nuclear- and electron spin resonance data of the complex transition metal oxide In_2VO_5 in which structurally well-defined V-O chains are realized. An itinerant character of the vanadium d-electrons and ferromagnetic correlations, revealed at high temperatures, are contrasted with the insulating behavior and predominantly antiferromagnetic exchange between the localized V^{4+} S = 1/2-magnetic moments which develop below a certain characteristic temperature T* ~ 120 K. Eventually the compound exhibits short-range magnetic order a…
We propose two statistical models for description the metal-insulator phase transition coupled with paramagnetic-ferromagnetic phase transition in manganites of the type La_{1-x}Sr_xMnO_3. The first one based on the competition of small polarons and delocalized carriers. In the second one the conductivity appears as a result of overlapping of large polarons. We compare our models with the experimental data.
Layered narrow band gap semiconductor Bi2Se3 is composed of heavy elements with strong spin-orbital coupling (SOC), which has been identified both as a good candidate of thermoelectric material of high thermoelectric figure-of-merit (ZT) and a topological insulator of Z2-type with a gapless surface band in Dirac cone shape. The existence of a conjugated pi-bond system on the surface of each Bi2Se3 quintuple layer is proposed based on an extended valence bond model having valence electrons distributed in the hybridized orbitals. Supporting experimental evidences of a 2D conjugated pi-bond syste…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin Orbitals of order N. For an isolated set of bands, symmetrical orthonormalization of the NMTOs yields a set of Wannier functions which are atom-centered and localized by construction. They are not necessarily maximally localized, but may be transformed into those Wannier functions. For bands which overlap others, Wannier-like functions can be generated. It is show…
We present theoretical investigations of pressure and temperature driven phase transitions in HgTe quantum wells grown on CdTe buffer. Using the 8-band \textbf{k$\cdot$p} Hamiltonian we calculate evolution of energy band structure at different quantum well width with hydrostatic pressure up to 20 kBar and temperature ranging up 300 K. In particular, we show that in addition to temperature, tuning of hydrostatic pressure allows to drive transitions between semimetal, band insulator and topological insulator phases. Our realistic band structure calculations reveal that the band inversion under h…
Using density functional theory calculations including a Hubbard $U$ term we explore the effect of strain and confinement on the electronic ground state of superlattices containing the band insulator LaAlO$_3$ and the correlated metal LaNiO$_3$. Besides a suppression of holes at the apical oxygen, a central feature is the asymmetric response to strain in single unit cell superlattices: For tensile strain a band gap opens due to charge disproportionation at the Ni sites with two distinct magnetic moments of 1.45$μ_{\rm B}$ and 0.71$μ_{\rm B}$. Under compressive stain, charge disproportionation …
Using density-functional theory (DFT) and its extension to DFT+$U$, we propose a possible scenario for a strain-induced metal-insulator transition which has been reported recently in thin films of SrCrO$_3$. The metal-insulator transition involves the emergence of a Jahn-Teller (JT) distortion similar to the case of the related rare-earth vanadates, which also exhibit a nominal $d^2$ occupation of the transition metal cation. Our calculations indicate that, for realistic values of the Hubbard $U$ parameter, the unstrained system exhibts a C-type antiferromagnetically ordered ground state, that…
Quantum spin Hall insulators (QSHIs), also known as two-dimensional topological insulators, have emerged as an unconventional class of quantum states with insulating bulk and conducting edges originating from nontrivial inverted band structures, and have been proposed as a platform for exploring spintronics applications and exotic quasiparticles related to the spin-helical edge modes. Despite theoretical proposals for various materials, however, experimental demonstrations of QSHIs have so far been limited to two systems--HgTe/CdTe and InAs/GaSb--both of which are lattice-matched semiconductor…
Transition metal phosphorous trichalcogenides, $M{\rm P}X_3$ ($M$ and $X$ being transition metal and chalcogen elements respectively), have been the focus of substantial interest recently because of their possible magnetism in the two-dimensional limit. Here we investigate material properties of the compounds with $M$ = Mn and Ni employing $\textit{ab-initio}$ density functional and dynamical mean-field calculations, especially their electronic behavior under external pressure in the paramagnetic phase. Mott metal-insulator transitions (MIT) are found to be a common feature for both compounds,…
The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The density functional calculations allow for a consistent understanding of all three phases. In the rutile phase metallic conductivity is carried by metal t_2g orbitals, which fall into the one-dimensional d_parallel band, and the isotropically dispersing e_g^pi bands. Hybridization of both types of bands is weak. In the M1 phase splitting of the d_parallel ba…
When quantum flavor Hall insulator phases of itinerant fermions are disordered by strong quantum fluctuations, the condensation of skyrmion textures of order parameter fields can lead to superconductivity. In this work, we address the mechanism of skyrmion condensation by considering the scattering between (2+1)-dimensional, Weyl fermions and hedgehog type tunneling configurations of order parameters that violate the skyrmion-number conservation law. We show the quantized, flavor Hall conductivity ($σ^f_{xy}$) controls the degeneracy of topologically protected, fermion zero-modes, localized on…
We have investigated magnetic interactions between transition metal ions in bismuthene topological insulator with protected edge states. We find that these topological states have a crucial role on the magnetic interactions in 2D topological insulators. Using first-principles and model Hamiltonian we make a comparative study of transition metal doped bulk and nanoribbon bismuthene. While direct overlap between the transition metal prevails in gapped bulk bismuthene, at the borders of nanoribbons a long-range magnetism is present. The exchange interactions are well described by a RKKY-like Hami…
Topological insulators and semimetals as well as unconventional iron-based superconductors have attracted major recent attention in condensed matter physics. Previously, however, little overlap has been identified between these two vibrant fields, even though the principal combination of topological bands and superconductivity promises exotic unprecedented avenues of superconducting states and Majorana bound states (MBSs), the central building block for topological quantum computation. Along with progressing laser-based spin-resolved and angle-resolved photoemission spectroscopy (ARPES) toward…
