Electronic Structure最新文献_第4页

Topological nonsymmorphic insulator versus Dirac semimetal in KZnBi KZnBi 中的拓扑非非晶绝缘体与狄拉克半金属

IF 2.6

Electronic Structure Pub Date : 2023-11-27 DOI: 10.1088/2516-1075/ad0d83

Rahul Verma, Bikash Patra, Bahadur Singh

{"title":"Topological nonsymmorphic insulator versus Dirac semimetal in KZnBi","authors":"Rahul Verma, Bikash Patra, Bahadur Singh","doi":"10.1088/2516-1075/ad0d83","DOIUrl":"https://doi.org/10.1088/2516-1075/ad0d83","url":null,"abstract":"KZnBi was discovered recently as a new three-dimensional Dirac semimetal with a pair of bulk Dirac fermions in contrast to the <inline-formula>\u0000<tex-math><?CDATA $mathbb{Z}_2$?></tex-math>\u0000<mml:math overflow=\"scroll\"><mml:msub><mml:mrow><mml:mi mathvariant=\"double-struck\">Z</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>\u0000<inline-graphic xlink:href=\"estad0d83ieqn1.gif\" xlink:type=\"simple\"></inline-graphic>\u0000</inline-formula> trivial insulator reported earlier. In order to address this discrepancy, we have performed electronic structure and topological state analysis of KZnBi using the local, semilocal, and hybrid exchange-correlation (XC) functionals within the density functional theory framework. We find that various XC functionals, including the SCAN meta-GGA and hybrid functional with 25% Hartree–Fock (HF) exchange (HSE06), resolve a topological nonsymmorphic insulator state with the glide-mirror protected hourglass surface Dirac fermions. By carefully tuning the XC strength in modified Becke-Johnson (mBJ) potential, we recover the correct orbital ordering and Dirac semimetal state of KZnBi. We further show that increasing the default HF exchange in hybrid functional (<inline-formula>\u0000<tex-math><?CDATA $gt$?></tex-math>\u0000<mml:math overflow=\"scroll\"><mml:mo>></mml:mo></mml:math>\u0000<inline-graphic xlink:href=\"estad0d83ieqn2.gif\" xlink:type=\"simple\"></inline-graphic>\u0000</inline-formula>40%) can also capture the desired Dirac semimetal state with the correct orbital ordering of KZnBi. The calculated energy dispersion and carrier velocities of Dirac states are found to be in excellent agreement with the available experimental results. Our results demonstrate that KZnBi is a unique topological material where large XC effects are crucial to producing the Dirac semimetal state.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"26 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138691466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electronic properties of two dimensional PtSSe/SrTiO3 Janus Van der Waals heterostructures 二维 PtSSe/SrTiO3 Janus 范德瓦尔斯异质结构的电子特性

IF 2.6

Electronic Structure Pub Date : 2023-11-24 DOI: 10.1088/2516-1075/ad0d82

Arwa Albar, Anjana E Sudheer, D Murali, S Assa Aravindh

引用次数: 0

Quantum Eigenvector Continuation for Chemistry Applications 化学应用中的量子特征向量延拓

Electronic Structure Pub Date : 2023-11-10 DOI: 10.1088/2516-1075/ad018f

Carlos Mejuto-Zaera, Alexander F Kemper

引用次数: 3

Optical Properties of Charged Defects in Monolayer MoS₂ 单层MoS2中带电缺陷的光学性质

Electronic Structure Pub Date : 2023-11-08 DOI: 10.1088/2516-1075/ad0abf

Martik Aghajanian, Arash A Mostofi, Johannes Lischner

引用次数: 0

Impact of the Ce 4f states in the electronic structure of the intermediate-valence superconductor CeIr₃ 中价超导体CeIr3电子结构中ce4f态的影响

Electronic Structure Pub Date : 2023-11-07 DOI: 10.1088/2516-1075/ad0a3d

Shin-ichi Fujimori, Ikuto Kawasaki, Yukiharu Takeda, Hiroshi Yamagami, Norimasa Sasabe, Yoshiki J Sato, A Nakamura, Yusei Shimizu, Arvind Maurya, Y Homma, D. X. Li, Fuminori Honda, Dai Aoki

引用次数: 0

Electronic structure, optical properties and defect induced half-metallic ferromagnetism in kagome Cs₂Ni₃S₄ kagome Cs2Ni3S4的电子结构、光学性质和缺陷致半金属铁磁性

Electronic Structure Pub Date : 2023-11-02 DOI: 10.1088/2516-1075/ad0951

Gang Bahadur Acharya, Bishnu Prasad Belbase, Madhav Prasad Ghimire

{"title":"Electronic structure, optical properties and defect induced half-metallic ferromagnetism in kagome Cs2Ni3S4","authors":"Gang Bahadur Acharya, Bishnu Prasad Belbase, Madhav Prasad Ghimire","doi":"10.1088/2516-1075/ad0951","DOIUrl":"https://doi.org/10.1088/2516-1075/ad0951","url":null,"abstract":"Abstract Recent research focuses on electronic structure of kagome materials due to their fascinating properties such as topological insulators, Dirac semimetals, and topological superconductors. Materials with sizable electronic band gap are found to play vital role in device applications. Here, by means of density functional theory calculations, we study the electronic and optical properties of ternary transition metal sulphide Cs 2 Ni 3 S 4 by using the Full Potential Local Orbital code. Standard generalized gradient approximation (GGA) has been employed to consider the electron exchange and correlation effect, and modified Becke-Johnson (mBJ) potential has been used to obtain the accurate band gap of the material. From our electronic structure calculations Cs 2 Ni 3 S 4 is found to be nonmagnetic semiconductor with an indirect band gap of ∼1.4 eV within GGA+mBJ calculations. The structural analysis demonstrates that Ni atoms form a kagome lattice in a two-dimensional plane, resulting in the presence of a dispersionless flat band located below the Fermi energy. From the optical calculations, analyzing the dielectric function, loss function, and optical conductivity, Cs 2 Ni 3 S 4 is found to be optically active in the visible as well as lower ultraviolet energy ranges. This suggests that Cs 2 Ni 3 S 4 may be a suitable candidate for the optoelectronic devices. Additionally, this work may provides a foundation for the development of optoelectronic device and a framework for experimental work. We additionally investigated the effect of vacancy defects in Cs 2 Ni 3 S 4 to see it’s influence on the electronic and magnetic properties. Interestingly, the Cs-vacancy defect give rise to half-metallic ferromagnetism with an effective magnetic moment of 1 μ Β per unit cell.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"26 7","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135875742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Graphene/Aluminum oxide interfaces for nanoelectronic devices 纳米电子器件的石墨烯/氧化铝界面

Electronic Structure Pub Date : 2023-10-19 DOI: 10.1088/2516-1075/acff9e

Van Binh Vu, Jean-Luc Bubendorff, Louis Donald Mouafo, Sylvain Latil, Ahmad Zaarour, Jean-Francois Dayen, Laurent Simon, Yannick J Dappe

{"title":"Graphene/Aluminum oxide interfaces for nanoelectronic devices","authors":"Van Binh Vu, Jean-Luc Bubendorff, Louis Donald Mouafo, Sylvain Latil, Ahmad Zaarour, Jean-Francois Dayen, Laurent Simon, Yannick J Dappe","doi":"10.1088/2516-1075/acff9e","DOIUrl":"https://doi.org/10.1088/2516-1075/acff9e","url":null,"abstract":"Abstract In this work, we study theoretically and experimentally graphene/aluminum oxide interfaces as 0D/2D interfaces for quantum electronics as the nature of the interface is of paramount importance to understand the quantum transport mechanism. Indeed, the electronic transport is driven either by a channel arising from a strong hybridization at the interface, or by tunneling across a van der Waals interface, with very different electric characteristics. By combining electronic spectroscopy and scanning microscopy with density functional theory calculations, we show that the interface is of weak and van der Waals nature. Quantum transport measurements in a single electron transistor confirm this result. Our results provide a first insight into the interfacial properties van der Waals materials based single electron device, and the key role played by the control of the interface states. The weak van der Waals coupling reported is promising for single electron device, where the control of the environmental charges is known to be a key challenge towards applications. Moreover, the unique vertical device architecture, enabled by the dual role of graphene including its vertical electric field transparency, opens the doors for a new class of single electron devices with higher scaling capability and functionalities. This work paves the way to new atomic environment control in single electron device.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135666681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational workflow for steric assessment using the electric field-derived size 使用电场导出尺寸进行立体评估的计算工作流程

Electronic Structure Pub Date : 2023-10-16 DOI: 10.1088/2516-1075/acfe68

Austin Mroz, Lukas Turcani, Kim Jelfs

{"title":"Computational workflow for steric assessment using the electric field-derived size","authors":"Austin Mroz, Lukas Turcani, Kim Jelfs","doi":"10.1088/2516-1075/acfe68","DOIUrl":"https://doi.org/10.1088/2516-1075/acfe68","url":null,"abstract":"Abstract Molecular structure plays an important role in the selectivity and performance of catalysts. Understanding the impact of structural differences on catalyst performance via quantitative structure-selectivity relationships is key to developing high-performing catalytic systems. There are several methods that have been introduced to quantify steric contributions, including Tolman cone angles, Charton parameters, and A-values. While these have shown promise in predicting selectivity, they access similar, general steric contributions and are largely empirically derived. Alternatively, Sterimol parameters offer a specific multi-directional measure of steric bulk in the form of three vectors in units of distance. Recently, these parameters revealed strong correlations between structure and selectivity in asymmetric catalysis. Yet, despite their demonstrated performance, Sterimol parameters are commonly derived using van der Waals radii, which approximate molecular size using hard-spheres. This method may not accurately describe highly polarized systems. Recently, a new chemical system size metric based on the electric-field of a molecule was developed, which accesses the occupied space of a molecule. Here, we demonstrate that the electric field-derived Sterimol parameters reveal similar structure-selectivity relationships in asymmetric catalysis as conventional Sterimol parameters. Specifically, we present a computational workflow for calculating Sterimol parameters based on the size of a molecule’s electric field, and validate our method using several asymmetric catalysis reactions.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"74 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136078208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimization strategies in WAHTOR algorithm for quantum computing empirical ansatz: a comparative study 量子计算WAHTOR算法优化策略实证分析比较研究

Electronic Structure Pub Date : 2023-10-09 DOI: 10.1088/2516-1075/ad018e

Leonardo Ratini, Chiara Capecci, Leonardo Guidoni

{"title":"Optimization strategies in WAHTOR algorithm for quantum computing empirical ansatz: a comparative study","authors":"Leonardo Ratini, Chiara Capecci, Leonardo Guidoni","doi":"10.1088/2516-1075/ad018e","DOIUrl":"https://doi.org/10.1088/2516-1075/ad018e","url":null,"abstract":"Abstract Exploiting the invariance of the molecular Hamiltonian by unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in Variational Quantum Eigensolver (VQE) approach by using the Wavefunction-Adapted Hamiltonian Through Orbital Rotation (WAHTOR) algorithm.&#xD;In this work, we introduce a non-adiabatic version of the WAHTOR algorithm and compare its efficiency with different implementations (two adiabatic and two non-adiabatic) through estimating Quantum Processing Unit (QPU) resources in prototypical benchmarking systems. Calculating first and second order derivatives of the Hamiltonian at fixed VQE parameters does not introduce a significant QPU overload, leading to results on small molecules that indicate the adiabatic Newton-Raphson method as the more convenient choice. On the contrary, we find out that in the case of Hubbard model systems the trust region non-adiabatic optimization is more efficient.&#xD;The preset work therefore indicates clearly the best optimization strategies for empirical variational ansatzes, facilitating the optimization of larger variational wavefunctions for quantum computing.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"48 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135044838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory 电子相关性对高压铁的影响:来自时变密度泛函理论的见解

Electronic Structure Pub Date : 2023-10-06 DOI: 10.1088/2516-1075/acfd75

Kushal Ramakrishna, Mani Lokamani, Andrew Baczewski, Jan Vorberger, Attila Cangi

{"title":"Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory","authors":"Kushal Ramakrishna, Mani Lokamani, Andrew Baczewski, Jan Vorberger, Attila Cangi","doi":"10.1088/2516-1075/acfd75","DOIUrl":"https://doi.org/10.1088/2516-1075/acfd75","url":null,"abstract":"Abstract We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT). Specifically, we examine the influence of a Hubbard correction (+ U ) to account for strong electron correlations. Our calculations based on RT-TDDFT demonstrate that the evaluated electrical conductivity for both high-pressure body-centered cubic (BCC) and hexagonal close-packed (HCP) iron phases agrees well with experimental data. Furthermore, we explore the anisotropy in the thermal conductivity of HCP iron under high pressure, and our findings are consistent with experimental observations. Interestingly, we find that the incorporation of the + U correction significantly impacts the ground state and linear response properties of iron at pressures below 50 GPa, with its influence diminishing as pressure increases. This study offers valuable insights into the influence of electronic correlations on the electronic transport properties of iron under extreme conditions.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"39 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135302315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0