128 citations · 899 across the 30 of their papers we have counts for
26 papers · 1 filter
Topological robustness of thermally disordered lattices: From average structures to ensemble electronic properties
Oleg Rubel, Karekin Sadikian
Band topology is usually assigned to a single crystal structure, yet at finite temperature a crystal is an ensemble of thermally disordered configurations with a fluctuating band g…
Application of murexide as a capping agent for fabrication of magnetite anodes for supercapacitors: experimental and first-principle studies
Coulton Boucher, Igor Zhitomirsky, Oleg Rubel
In this study, we investigate the effectiveness of murexide for surface modification of FeO nanoparticles to enhance the performance of multi-walled carbon nanotube-FeO…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Computational screening of cathode materials for Zn-ion rechargeable batteries
Sriram Anand, Caio Miranda Miliante, Storm Gourley +3
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueo…
Electrochemical stability of ZnMn2O4: Understanding Zn-ion rechargeable battery capacity and degradation
Oleg Rubel, Thuy Nguyen Thanh Tran, Storm Gourley +5
We present a refined Mn-Zn-HO Pourbaix diagram with the emphasis on parameters relevant for the Zn/MnO rechargeable cells. It maps out boundaries of electrochemical stabili…
Benchmarking exchange-correlation potentials with the mstar60 dataset: Importance of the nonlocal exchange potential for effective mass calculations in semiconductors
Magdalena Laurien, Oleg Rubel
The accuracy of effective masses predicted by density functional theory depends on the exchange-correlation functional employed, with nonlocal hybrid functionals giving more accura…
Band alignment of monolayer CaP, CaAs, BaAs and the role of - orbital interactions in the formation of conduction band minima
Magdalena Laurien, Himanshu Saini, Oleg Rubel
Recently, a number of new two-dimensional (2D) materials based on puckered phosphorene and arsenene have been predicted with moderate band gaps, good absorption properties and carr…
WloopPHI: A tool for ab initio characterization of Weyl semimetals
Himanshu Saini, Magdalena Laurien, Peter Blaha +1
WloopPHI is a Python code that expands the features of WIEN2k, a full-potential all-electron density functional theory package, by the characterization of Weyl semimetals. It enabl…
Perturbation approach to ab initio effective mass calculations
Oleg Rubel, Fabien Tran, Xavier Rocquefelte +1
A degenerate perturbation approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tes…
Electronic properties of Pb-I deficient lead halide perovskites
Chao Zheng, Oleg Rubel, Mikaël Kepenekian +2
The electronic structure evolution of deficient halide perovskites with a general formula was investigated using the density functional theory. The foc…
Stability of aziridinium lead iodide perovskite: ring strain and water vulnerability
Kangze Ren, Chao Zheng, Michael A. Brook +1
Recently, an aziridinium lead iodide perovskite was proposed as a possible solar cell absorber material. We investigated the stability of this material using a density-functional t…
Unraveling the water degradation mechanism of CHNHPbI
Chao Zheng, Oleg Rubel
Instability of perovskite photovoltaics is still a topic which is currently under intense debate, especially the role of water environment. Unraveling the mechanism of this instabi…
Bimolecular theory of non-radiative recombination in semiconductors with disorder
Oleg Rubel
The original Shockley-Read-Hall recombination statistics is extended to include recombination of localized excitations. The recombination is treated as a bimolecular process rather…
Exploration of the bright and dark exciton landscape and fine structure of MoS (using GW-BSE)
Hongyu Yu, Magdalena Laurien, Zhenpeng Hu +1
Spectral ordering between dark and bright excitons in transition metal dichalcogenides is of increasing interest for optoelectronic applications. However, little is known about dar…
Electronic band structure of nitrogen diluted Ga(PAsN): Formation of the intermediate band, direct and indirect optical transitions, localization of states
Maciej P. Polak, Robert Kudrawiec, Oleg Rubel
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional method…
Pressure dependence of direct optical transitions in ReS2 and ReSe2
R. Oliva, M. Laurien, F. Dybala +5
We present an experimental and theoretical study of the electronic band structure of ReS2 and ReSe2 at high hydrostatic pressures. The experiments are performed by photoreflectance…
Structural dynamics in hybrid halide perovskites: Bulk Rashba splitting, spin texture, and carrier localization
Chao Zheng, Shidong Yu, Oleg Rubel
The extended carrier lifetime in hybrid halide perovskites was attributed to a quasi-indirect band gap that arises due to Rashba splitting in both conduction and valence band edges…
Stacking defects in GaP nanowires: Electronic structure and optical properties
Divyanshu Gupta, Nebile Isik Goktas, Amit Rao +2
Formation of twin boundaries during the growth of semiconductor nanowires is very common. However, the effects of such planar defects on the electronic and optical properties of na…
Aziridinium lead iodide: a stable, low bandgap hybrid halide perovskite for photovoltaics
Chao Zheng, Oleg Rubel
The low ionization energy of an site molecule is a very important factor, which determines the thermodynamical stability of PbI hybrid halide perovskites, while the size…
Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers
O. Rubel
Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle…
Alloying strategy for two-dimensional GaN optical emitters
C. Pashartis, O. Rubel
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band…
Ionization energy as a stability criterion for halide perovskites
Chao Zheng, Oleg Rubel
Instability of hybrid organic-inorganic halide perovskites hinders their development for photovoltaic applications. First-principle calculations are used for evaluation of a decomp…
Localization of electronic states in III-V semiconductor alloys: a comparative study
C. Pashartis, O. Rubel
Electronic properties of III-V semiconductor alloys are examined using first principles with the focus on the spatial localization of electronic states. We compare localization at…
Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_{1-x} Bi_x Alloys
Lars C. Bannow, Oleg Rubel, Phil Rosenow +5
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in galli…