Electronic Structure最新文献

Improving the precision of work-function calculations within plane-wave density functional theory 提高平面波密度泛函理论功函数计算的精度

IF 2.6

Electronic Structure Pub Date : 2024-09-02 DOI: 10.1088/2516-1075/ad72c2

Yiyuan Wang, Sari J Laihonen, Mikael Unge, Arash A Mostofi

{"title":"Improving the precision of work-function calculations within plane-wave density functional theory","authors":"Yiyuan Wang, Sari J Laihonen, Mikael Unge, Arash A Mostofi","doi":"10.1088/2516-1075/ad72c2","DOIUrl":"https://doi.org/10.1088/2516-1075/ad72c2","url":null,"abstract":"Work function is a fundamental property of metals and is related to many surface-related phenomena of metals. Theoretically, it can be calculated with a metal slab supercell in density functional theory (DFT) calculations. In this paper, we discuss how the commensurability of atomic structure with the underlying fast Fourier transform (FFT) grid affects the accuracy of work function obtained from plane-wave pseudopotential DFT calculations. We show that the macroscopic average potential, which is an important property in work function calculations under the ‘bulk reference’ method, is more numerically stable when it is calculated with commensurate FFT grids than with incommensurate FFT grids. Due to the stability of the macroscopic average potential, work function calculated with commensurate FFT grids shows better convergence with respect to basis set size, vacuum length and slab thickness of a slab supercell. After we control the FFT grid commensurability issue in our work function calculations, we obtain well-converged work functions for Al, Pd, Au and Pt of (100), (110) and (111) surface orientations. For all the metals considered, the ordering of our calculated work functions of the three surface orientations agrees with experiment. Our findings reveal the importance of the FFT grid commensurability issue, which is usually neglected in practice, in obtaining accurate metal work functions, and are also meaningful to other DFT calculations which can be affected by the FFT grid commensurability issue.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"15 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142206577","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

IF 2.6

Electronic Structure Pub Date : 2024-08-21 DOI: 10.1088/2516-1075/ad6c96

Mohammed Miniya, Luis M Gaggero-Sager, Miguel E Mora-Ramos, Rolando Pérez-Álvarez, Outmane Oubram

{"title":"Self-similarity of quantum transport in graphene using electrostatic gate and substrate","authors":"Mohammed Miniya, Luis M Gaggero-Sager, Miguel E Mora-Ramos, Rolando Pérez-Álvarez, Outmane Oubram","doi":"10.1088/2516-1075/ad6c96","DOIUrl":"https://doi.org/10.1088/2516-1075/ad6c96","url":null,"abstract":"A particular design for multibarrier structure in graphene, yielding a self-similar transport response, is proposed. The potential profile is based on rectangular wells and barriers, generated according independent <italic toggle=\"yes\">n</italic>th order scaling laws for their heights and widths. The barriers are constructed by means of two distinct approaches (electrostatic or substrate). Dirac equation and transfer matrix approach are used to calculate transmission properties which, in turn, allow to evaluate the conductance via Landauer–Büttiker formalism. It is found that self-similarity with determined scaling rules between <italic toggle=\"yes\">n</italic>th and <inline-formula>\u0000<tex-math><?CDATA $(n+1)$?></tex-math><mml:math overflow=\"scroll\"><mml:mrow><mml:mo stretchy=\"false\">(</mml:mo><mml:mi>n</mml:mi><mml:mo>+</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy=\"false\">)</mml:mo></mml:mrow></mml:math><inline-graphic xlink:href=\"estad6c96ieqn1.gif\"></inline-graphic></inline-formula>th generations of transport properties appears when the order of generating laws is equal or greater than <italic toggle=\"yes\">n</italic> = 7. Our proposal would be the first in which the self-similarity property is transferred from geometry to the spectrum, and consequently, to the transport properties of a quantum heterostructure. Possible ways of practical realization for the proposed structures are commented.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"15 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142206578","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

Facilities and practices for linear response Hubbard parameters U and J in Abinit 阿比尼特中线性响应哈伯德参数 U 和 J 的设施和做法

IF 2.6

Electronic Structure Pub Date : 2024-07-25 DOI: 10.1088/2516-1075/ad610f

Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon, Gian-Marco Rignanese and David D O’Regan

{"title":"Facilities and practices for linear response Hubbard parameters U and J in Abinit","authors":"Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon, Gian-Marco Rignanese and David D O’Regan","doi":"10.1088/2516-1075/ad610f","DOIUrl":"https://doi.org/10.1088/2516-1075/ad610f","url":null,"abstract":"Members of the density functional theory (DFT)+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computational cost, but require their parameters U and J to be calculated in situ for a given system of interest, simulation scheme, and runtime parameters. The self-consistent field (SCF) linear response approach offers ab initio acquisition of the U and has recently been extended to compute the J analogously, which measures localized errors related to exchange-like effects. We introduce a renovated post-processor, the lrUJ utility, together with this detailed best-practices guide, to enable users of the popular, open-source Abinit first-principles simulation suite to engage easily with in situ Hubbard parameters and streamline their incorporation into material simulations of interest. Features of this utility, which may also interest users and developers of other DFT codes, include n-degree polynomial regression, error analysis, Python plotting facilities, didactic documentation, and avenues for further developments. In this technical introduction and guide, we place particular emphasis on the intricacies and potential pitfalls introduced by the projector augmented wave method, SCF mixing schemes, and non-linear response, several of which are translatable to DFT+U(+J) implementations in other packages.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"2 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770698","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

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models 通过有限一维模型接近集合密度泛函理论中的周期系统

IF 2.6

Electronic Structure Pub Date : 2024-07-18 DOI: 10.1088/2516-1075/ad610e

Remi J Leano, Aurora Pribram-Jones and David A Strubbe

引用次数: 0

Doping dependence and multichannel mediators of superconductivity: calculations for a cuprate model 超导的掺杂依赖性和多通道介质：杯石模型的计算

IF 2.6

Electronic Structure Pub Date : 2024-07-10 DOI: 10.1088/2516-1075/ad5e29

Fabian Schrodi, Alex Aperis and Peter M Oppeneer

{"title":"Doping dependence and multichannel mediators of superconductivity: calculations for a cuprate model","authors":"Fabian Schrodi, Alex Aperis and Peter M Oppeneer","doi":"10.1088/2516-1075/ad5e29","DOIUrl":"https://doi.org/10.1088/2516-1075/ad5e29","url":null,"abstract":"We study two aspects of the superconductivity in a cuprate model system, its doping dependence and the influence of competing pairing mediators. We first include electron–phonon interactions beyond Migdal’s approximation and solve self-consistently, as a function of doping and for an isotropic electron–phonon coupling, the full-bandwidth, anisotropic vertex-corrected Eliashberg equations under a non-interacting state approximation for the vertex correction. Our results show that such pairing interaction supports the experimentally observed -wave symmetry of the superconducting gap, but only in a narrow doping interval of the hole-doped system. Depending on the coupling strength, we obtain realistic values for the gap magnitude and superconducting critical temperature close to optimal doping, rendering the electron–phonon mechanism an important candidate for mediating superconductivity in this model system. Second, for a doping near optimal hole doping, we study multichannel superconductivity, by including both vertex-corrected electron–phonon interaction and spin and charge fluctuations as pairing mechanisms. We find that both mechanisms cooperate to support an unconventional d-wave symmetry of the order parameter, yet the electron–phonon interaction is mainly responsible for the Cooper pairing and high critical temperature . Spin fluctuations are found to have a suppressing effect on the gap magnitude and critical temperature due to their repulsive interaction at small coupling wave vectors.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"1 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141586137","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

Amesp: Atomic and molecular electronic structure program Amesp：原子和分子电子结构程序

IF 2.6

Electronic Structure Pub Date : 2024-07-08 DOI: 10.1088/2516-1075/ad5cb5

Yingfeng Zhang

引用次数: 0

Ultrafast charge carrier dynamics of methylammonium lead iodide from first principles 从第一原理看碘化甲铵铅的超快电荷载流子动力学

IF 2.6

Electronic Structure Pub Date : 2024-07-04 DOI: 10.1088/2516-1075/ad5b40

Ariel M Cabrera, Michele Guerrini, Henry P Pinto and Caterina Cocchi

{"title":"Ultrafast charge carrier dynamics of methylammonium lead iodide from first principles","authors":"Ariel M Cabrera, Michele Guerrini, Henry P Pinto and Caterina Cocchi","doi":"10.1088/2516-1075/ad5b40","DOIUrl":"https://doi.org/10.1088/2516-1075/ad5b40","url":null,"abstract":"Methylammonium lead iodide (MAPbI3) has been a major focus of photovoltaic research for the last decade. The unique interplay between the structural and electronic properties of this material contributes to its exciting optical properties especially under the action of an ultrafast laser pulse. First-principles methods like real-time time-dependent density functional theory (RT-TDDFT) enable performing corresponding simulations without the aid of empirical parameters: the gained knowledge can be applied to future studies of other complex materials. In this work, we investigate the ultrafast charge-carrier dynamics and the nonlinear optical response of MAPbI3 excited by a resonant pulse above the gap. First, we examine the electronic and optical properties in the static regime. Next, we impinge the system with a femtosecond field of varying intensity and follow the evolution of the photoexcited carrier density. A pronounced intensity-dependent response is observed, manifested by high-harmonic generation and nonlinear trends in the number of excited electrons and excitation energy. Our results provide relevant indications about the behavior of MAPbI3 under strong and coherent radiation and confirm that RT-TDDFT is a viable tool to simulate the photo-induced dynamics of complex materials from first principles.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"48 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141551320","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

A DFT insight of the electronic, thermodynamic, and thermoelectric properties of RuO2 通过 DFT 深入了解 RuO2 的电子、热力学和热电特性

IF 2.6

Electronic Structure Pub Date : 2024-07-02 DOI: 10.1088/2516-1075/ad5b33

E Maskar, A Fakhim Lamrani, R Zosiamliana and D P Rai

{"title":"A DFT insight of the electronic, thermodynamic, and thermoelectric properties of RuO2","authors":"E Maskar, A Fakhim Lamrani, R Zosiamliana and D P Rai","doi":"10.1088/2516-1075/ad5b33","DOIUrl":"https://doi.org/10.1088/2516-1075/ad5b33","url":null,"abstract":"In this study, we explore the structural, electronic, thermodynamic, and thermoelectric properties of RuO2 using density functional theory. The derived equilibrium structural parameters agree with other theoretical and experimental results. The widely used modified Becke–Johnson (mBJ-GGA) potential is adopted for accurate electronic band gap estimation. To incorporate the effect of the extended orbital of the Ru atom, spin-orbit coupling has been used in combination with the mBJ potential. The investigation of electronic properties revealed an indirect semi-conducting nature with a band gap along the W-L symmetry. The calculated band gaps are 1.685 and 1.658 eV from mBJ and mBJ + SOC, respectively. The dynamical stability is tested and verified by calculating the phonon dispersion curve. We have employed the quasiharmonic approximation-based Gibbs2 package to determine the pressure and temperature-dependent thermodynamical parameters, such as cell volume, Debye temperature, heat capacity, entropy, and thermal expansion coefficient. This study uses the BoltzTraP simulation algorithm to determine the thermoelectric parameters such as the Seebeck coefficient, electrical conductivity, and thermal conductivity.","PeriodicalId":42419,"journal":{"name":"Electronic Structure","volume":"65 1","pages":""},"PeriodicalIF":2.6,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141522500","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

In-situ topotactic chemical reaction for spectroscopies 用于光谱分析的原位拓扑化学反应

IF 2.6

Electronic Structure Pub Date : 2024-07-01 DOI: 10.1088/2516-1075/ad5acb

Tappei Kawakami, Kosuke Nakayama, Katsuaki Sugawara and Takafumi Sato

引用次数: 0

Effect of molecular rotation and concentration on the adsorption of pentacene molecules on two-dimensional monolayer transition metal dichalcogenides 分子旋转和浓度对并五苯分子在二维单层过渡金属二粲化物上吸附的影响

IF 2.6

Electronic Structure Pub Date : 2024-06-26 DOI: 10.1088/2516-1075/ad5945

E Black and J M Morbec

引用次数: 0