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The influence of pressure on the electronic structure of Os has attracted substantial attention recently due to reports on isostructural electronic transitions in this metal. Here, we theoretically investigate the Fermi surface of Os from ambient to high pressure, using density functional theory combined with dynamical mean field theory. Weprovide a detailed discussion of the calculated Fermi surface and its dependence on the level of theory used for the treatment of the electron-electron interactions. Although we confirm that Os can be classified as weakly correlated metal, the inclusion of local quantum fluctuations between 5d electrons beyond the local density approximation explains the most recent experimental reports regarding the occurrence of electronic topological transitions in Os. ; Funding Agencies|Swedish Foundation for Strategic Research SSF (SRL) [10-0026]; Swedish Research Council (VR) grant [2015-04391]; Knut and Alice Wallenberg Foundation [2014-2019]; Swedish Government Strategic Research Area SeRC; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]; Ministry of Education and Science of the Russian Federation of NUST MISIS [K2-2016-013]; PHD DALEN Project [26228RM]; Swedish National Infrastructure for Computing (SNIC)

The Ge2Sb2Te5 is a phase-change material widely used in optical memory devices and is a leading candidate for next generation non-volatile random access memory devices which are key elements of various electronics and portable systems. Despite the compound is under intense investigation its electronic structure is currently not fully understood. The present work sheds new light on the electronic structure of the Ge2Sb2Te5 crystalline phases. We demonstrate by predicting from first-principles calculations that stable crystal structures of Ge2Sb2Te5 possess different topological quantum phases: a topological insulator phase is realized in low-temperature structure and Weyl semimetal phase is a characteristic of the high-temperature structure. Since the structural phase transitions are caused by the temperature the switching between different topologically non-trivial phases can be driven by variation of the temperature. The obtained results reveal the rich physics of the Ge2Sb2Te5 compound and open previously unexplored possibility for spintronics applications of this material, substantially expanding its application potential. ; We acknowledge partial support from the Basque Country Government, Departamento de Educación, Universidades e Investigación (Grant No. IT-756-13), the Spanish Ministerio de Ciencia e Innovación (Grants No. FIS2013-48286-C02-01-P and FIS2013-48286-C02-02-P), the Tomsk State University Academic D.I. Mendeleev Fund Program (Grant No. 8.1.05.2015), and Saint Petersburg State University (Grant No. 15.61.202.2015). Calculations were partly performed using computational resources provided by Resource Center "Computer Center of SPbU" (http://cc.spbu.ru) and the SKIF-Cyberia supercomputer at the National Research Tomsk State University. ; Peer reviewed

This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license. ; The scattering of Dirac electrons by topological defects could be one of the most relevant sources of resistance in graphene and at the boundary surfaces of a three-dimensional topological insulator (3D TI). In the long wavelength, continuous limit of the Dirac equation, the topological defect can be described as a distortion of the metric in curved space, which can be accounted for by a rotation of the Gamma matrices and by a spin connection inherited with the curvature. These features modify the scattering properties of the carriers. We discuss the self-energy of defect formation with this approach and the electron cross-section for intra-valley scattering at an edge dislocation in graphene, including corrections coming from the local stress. The cross-section contribution to the resistivity, ρ, is derived within the Boltzmann theory of transport. On the same lines, we discuss the scattering of a screw dislocation in a two-band 3D TI, like Bi1-xSbx, and we present the analytical simplified form of the wavefunction for gapless helical states bound at the defect. When a 3D TI is sandwiched between two even-parity superconductors, Dirac boundary states acquire superconductive correlations by proximity. In the presence of a magnetic vortex piercing the heterostructure, two Majorana states are localized at the two interfaces and bound to the vortex core. They have a half integer total angular momentum each, to match with the unitary orbital angular momentum of the vortex charge. © 2014 by the authors. ; This work was done with financial support from FP7/2007-2013 under the grant no. 264098—MAMA (Multifunctional Advanced Materials and Nanoscale Phenomena), MIUR (Ministero dell' Istruzione, dell' Università e della Ricerca)-Italy through the Prin-Project 2009 "Nanowire high critical temperature superconductor field-effect devices" and Futuro In Ricerca (FIRB)/2013-2015. Vincenzo Parente and Francisco Guinea acknowledge financial support from MINECO (Ministerio Economía y Competitividad), Spain, through grant FIS2011-23713, and the European Union, through grant 290846. ; Peer Reviewed

By means of angle-resolved photoemission spectroscopy (ARPES) measurements and density functional theory (DFT) calculations, the electronic band structure of the topological insulator PbBi4Te4Se3 for both five-layer and seven-layer surface terminations is investigated. The measured and calculated band structure features are in good agreement and indicate two well-resolved topological surface states with distinct spatial localizations within bulk band gap of about 0.3 eV. ; This work is supported by the Russian Science Foundation (Grants No. 18-12-00169 in part of the density functional calculations and No. 18-12-00062 in part of the photoemission measurements) and Saint Petersburg State University (Grant ID 40990069). The support from the Academic D.I. Mendeleev Fund Program of Tomsk State University (Project No. 8.1.01.2018), the Russian Foundation for Basic Researches (Grant No. 18-52-06009), the Science Development Foundation under the President of the Republic of Azerbaijan (Grant No. EIF/MQM/Elm-Tehsil-1-2016-1(26)-71/01/4-M33), the Basque Country Government, Departamento de Educación, Universidades e Investigación (Grants No. IT-756-13 and No. IT1301-19) and the Spanish Ministerio de Ciencia e Innovación (Grant No. FIS2016-75862-P) are acknowledged. J.S.-B. gratefully acknowledges financial support from the Impuls-und Vernetzungsfonds der Helmholtz-Gemeinschaft under Grant No. HRSF-0067 (Helmholtz-Russia Joint Research Group). Calculations were partly performed using computational resources provided by Resource Center "Computer Center of SPbU" (http://cc.spbu.ru) and the SKIFCyberia sup

The authors acknowledge the assistance of the University Computer Center of Saint-Petersburg State University in the accomplishment of high-performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2. ; Two pressure-induced phase transitions have been theoretically studied in the layered iron phosphorus triselenide (FePSe3 ). Topological analysis of chemical bonding in FePSe3 has been performed based on the results of first-principles calculations within the periodic linear combination of atomic orbitals (LCAO) method with hybrid Hartree-Fock-DFT B3LYP functional. The first transition at about 6 GPa is accompanied by the symmetry change from R 3 ¯ to C2/m, whereas the semiconductor-to-metal transition (SMT) occurs at about 13 GPa leading to the symmetry change from C2/m to P 3 ¯ 1 m . We found that the collapse of the band gap at about 13 GPa occurs due to changes in the electronic structure of FePSe3 induced by relative displacements of phosphorus or selenium atoms along the c-axis direction under pressure. The results of the topological analysis of the electron density and its Laplacian demonstrate that the pressure changes not only the interatomic distances but also the bond nature between the intralayer and interlayer phosphorus atoms. The interlayer P-P interactions are absent in two non-metallic FePSe3 phases while after SMT the intralayer P-P interactions weaken and the interlayer P-P interactions appear. ; Latvian Council of Science project no. lzp-2018/2-0353; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/acs.jpcc.6b06049 ; We report a study of the structural, vibrational, and electronic properties of layered monoclinic arsenic telluride (α-As2Te3) at high pressures. Powder X-ray diffraction and Raman scattering measurements up to 17 GPa have been complemented with ab initio total-energy, lattice dynamics, and electronic band structure calculations. Our measurements, which include previously unreported Raman scattering measurements for crystalline α-As2Te3, show that this compound undergoes a reversible phase transition above 14 GPa at room temperature. The monoclinic crystalline structure of α-As2Te3 and its behavior under compression are analyzed by means of the compressibility tensor. Major structural and vibrational changes are observed in the range between 2 and 4 GPa and can be ascribed to the strengthening of interlayer bonds. No evidence of any isostructural phase transition has been observed in α-As2Te3. A comparison with other group 15 sesquichalcogenides allows understanding the structure of α-As2Te3 and its behavior under compression based on the activity of the cation lone electron pair in these compounds. Finally, our electronic band structure calculations show that α-As2Te3 is a semiconductor at 1 atm, which undergoes a trivial semiconducting−metal transition above 4 GPa. The absence of a pressure-induced electronic topological transition in α-As2Te3 is discussed. ; This work has been performed under financial support from Projects MAT2013-46649-C4-2-P, MAT2013-46649-C4-3-P, MAT2015-71070-REDC, FIS2013-48286-C2-1-P, and FIS2013-48286-C2-2-P of the Spanish Ministry of Economy and Competitiveness (MINECO), and the Department of Education, Universities and Research of the Basque Government and UPV/EHU ...

The application of pressure has been demonstrated to induce intriguing phase transitions in topological nodal-line semimetals. In this work we analyze how uniaxial pressure afects the topological character of BaSn2, a Dirac nodal-line semimetal in the absence of spin-orbit coupling. Using calculations based on the density functional theory and a model tight-binding Hamiltonian, we fnd the emergence of a second nodal line for pressures higher than 4 GPa. We examine the topological features of both phases demonstrating that a nontrivial character is present in both of them. Thus, providing evidence of a topological-to-topological phase transition in which the number of topological nodal lines increases. The orbital overlap increase between Ba dxz and dyz orbitals and Sn pz orbitals and the preservation of crystal symmetries are found to be responsible for the advent of this transition. Furthermore, we pave the way to experimentally test this kind of transition by obtaining a topological relation between the zero-energy modes that arise in each phase when a magnetic feld is applied ; This work is supported by the MINECO of Spain through the project PGC2018-101334-B-C21. A.O.F. thanks MECD for the financial support received through the FPU grant FPU16/02572. A.C. acknowledges financial support through MINECO/AEI/FEDER, UE Grant No. FIS2015-73454- JIN and European Union structural funds, the Comunidad Autónoma de Madrid (CAM) NMAT2D-CM Program (S2018-NMT-4511), and the Ramón y Cajal program through the grant RYC2018-023938-I ; SI

This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Support from Estonian Research Council grant PUT PRG 619 is gratefully acknowledged. The multi-anvil experiments at LMV were supported by the French Government Laboratory of Excellence initiative no ANR-10-LABX-0006, the Région Auvergne and the European Regional Development Fund (ClerVolc Contribution Number 478). ; Electronic band structure in germanium nitride having spinel structure, γ-Ge3N4, was examined using two spectroscopic techniques, cathodoluminescence and synchrotron-based photoluminescence. The sample purity was confirmed by x-ray diffraction and Raman analyses. The spectroscopic measurements provided first experimental evidence of a large free exciton binding energy De≈0.30 eV and direct interband transitions in this material. The band gap energy Eg = 3.65 ± 0.05 eV measured with a higher precision was in agreement with that previously obtained via XES/XANES method. The screened hybrid functional Heyd–Scuseria–Ernzerhof (HSE06) calculations of the electronic structure supported the experimental results. Based on the experimental data and theoretical calculations, the limiting efficiency of the excitation conversion to light was estimated and compared with that of w-GaN, which is the basic material of commercial light emitting diodes. The high conversion efficiency, very high hardness and rigidity combined with a thermal stability in air up to ~ 700 °C reveal the potential of γ-Ge3N4 for robust and efficient photonic emitters. © 2021, The Korean Institute of Metals and Materials. Published under the CC BY license. ; Euratom research and training programme 2014-2018 633053; Eesti Teadusagentuur ANR-10-LABX-0006, PUT PRG 619; ERDF; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.

The topology of one-dimensional chiral systems is captured by the winding number of the Hamiltonian eigenstates. Here we show that this invariant can be read out by measuring the mean chiral displacement of a single-particle wave function that is connected to a fully localized one via a unitary and translation-invariant map. Remarkably, this implies that the mean chiral displacement can detect the winding number even when the underlying Hamiltonian is quenched between different topological phases. We confirm experimentally these results in a quantum walk of structured light. ; A.D'E., R.B., L.M., and F.C. acknowledge financial support from the European Union Horizon 2020 program, under European Research Council (ERC) Grant No. 694683 (PHOSPhOR). A.D. and M.L. acknowledge financial support from the Spanish Ministry MINECO (National Plan 15 FISICATEAMO Grant No. FIS2016-79508-P and SEVERO OCHOA Grant No. SEV-2015-0522, FPI), European Social Fund, Fundació Cellex, Generalitat de Catalunya (AGAUR Grant No. 2017 SGR 1341 and CERCA/Program), ERC AdG NOQIA, and the National Science Centre, Poland-Symfonia Grant No. 2016/20/W/ST4/00314. A.D. is financed by a Juan de la Cierva fellowship (No. IJCI-2017-33180). P.M. acknowledges support by the "Ramón y Cajal" program and by the Spanish MINECO (Grant No. FIS2017-84114-C2-1-P). A.D., M.L., and P.M. acknowledge support from EU FEDER Quantumcat. ; Postprint (published version)

Under the terms of the Creative Commons Attribution License 3.0 (CC-BY). ; We report the bulk and surface electronic properties and spin polarization of a rich family of Sn-based ternary topological insulators studied by means of first-principles calculations within the framework of density functional theory. These compounds exist with the following stoichiometries: SnX2Te4,SnX4Te7, and SnBi6Te10 (X = Sb and Bi). Where a septuple layer or a quintuple layer and septuple layer blocks alternate along the hexagonal axis. We reveal that the bulk band gap in these compounds is about 100 meV and recognize a strong dependence of the spin polarization on the cleavage surface. The calculated spin polarization reaches 85% in some cases, that is one of the highest predicted values hitherto. Since the electron spin polarization is a relevant parameter for spintronics technology, this new family is suitable for applications within this field. ; This work is supported by a grant (No. 8.1.05.2015) from The Tomsk State University Academic D. I. Mendeleev Fund Program and Russian Foundation for Basic Research (Grant 13-02-12110 ofi_m). M.G.V. and E.V.C. acknowledge partial support from the Basque Country Government, Departamento de Educacion, Universidades e Investigación (Grant No. IT-756-13), the Spanish Ministerio de Economía e Innovación (Grants No. FIS2010-19609-C02-01 and No. FIS2013-48286-C2-1-P), and the FEDER funding and Saint Petersburg State University (Project No. 11.50.202.2015 ). ; Peer Reviewed

The structural and vibrational properties of bismuth selenide (Bi 2Se 3) have been studied by means of x-ray diffraction and Raman scattering measurements up to 20 and 30 GPa, respectively. The measurements have been complemented with ab initio total-energy and lattice dynamics calculations. Our experimental results evidence a phase transition from the low-pressure rhombohedral (R-3m) phase (¿-Bi 2Se 3) with sixfold coordination for Bi to a monoclinic C2/m structure (ß-Bi 2Se 3) with sevenfold coordination for Bi above 10 GPa. The equation of state and the pressure dependence of the lattice parameters and volume of ¿ and ß phases of Bi 2Se 3 are reported. Furthermore, the presence of a pressure-induced electronic topological phase transition in ¿-Bi 2Se 3 is discussed. Raman measurements evidence that Bi 2Se 3 undergoes two additional phase transitions around 20 and 28 GPa, likely toward a monoclinic C2/c and a disordered body-centered cubic structure with 8-fold and 9- or 10-fold coordination, respectively. These two high-pressure structures are the same as those recently found at high pressures in Bi 2Te 3 and Sb 2Te 3. On pressure release, Bi 2Se 3 reverts to the original rhombohedral phase after considerable hysteresis. Symmetries, frequencies, and pressure coefficients of the Raman and infrared modes in the different phases are reported and discussed. © 2011 American Physical Society. ; This work was done under financial support from Spanish Ministry of Science and Innovation under Projects No. MAT2007-66129, No. MAT2010-21270-C04-03/04, and No. CSD-2007-00045 and from the Valencian government under Project No. Prometeo/2011-035. It is also supported by the Ministry of Education, Youth and Sports of the Czech Republic Project No. MSM 0021627501. E.P.G. acknowledges the financial support of the Spanish Ministry of Education. Supercomputer time was provided by the Red Espanola de Supercomputacion and the MALTA cluster. ; Vilaplana Cerda, RI.; Santamaría-Pérez, D.; Gomis Hilario, O.; Manjón Herrera, FJ.; ...

We present a holographic model of a topological Weyl semimetal. A key ingredient is a time-reversal breaking parameter and a mass deformation. Upon varying the ratio of mass to time-reversal breaking parameter the model undergoes a quantum phase transition from a topologically nontrivial semimetal to a trivial one. The topological nontrivial semimetal is characterized by the presence of an anomalous Hall effect. The results can be interpreted in terms of the holographic renormalization group (RG) flow leading to restoration of time reversal at the end point of the RG flow in the trivial phase. ; This work has been supported by Project No. FPA2012-32828 and by the Centro de Excelencia Severo Ochoa Programme under Grant No. SEV-2012-0249. The work of Y. W. S. was also supported by the European Union through a Marie Curie Individual Fellowship MSCA-IF-2014-659135. Y. L. and Y. W. S. would like to thank KITPC for its hospitality and its partial support during the program "Holographic duality for condensed matter physics." ; Peer Reviewed