Lukashev, Pavel

O’Leary, Evan

Ramker, Adam

University of Northern Iowa

University of Northern Iowa UNI ScholarWorks Summer Undergraduate Research Program (SURP) 2020 Summer Undergraduate Research Program (SURP) Jul 31st, 1:00 PM - 3:30 PM First-principles study of V(1+x)S(2-x) monolayer Adam Ramker University of Northern Iowa Evan O’Leary University of Northern Iowa See next page for additional authors Let us know how access to this document benefits you Copyright ©2020 Adam Ramker, Evan O’Leary, and Pavel Lukashev Follow this and additional works at: https://scholarworks.uni.edu/surp  Part of the Physics Commons Recommended Citation Ramker, Adam; O’Leary, Evan; and Lukashev, Pavel, "First-principles study of V(1+x)S(2-x) monolayer" (2020). Summer Undergraduate Research Program (SURP). 1. https://scholarworks.uni.edu/surp/2020/all/1 This Open Access Presentation is brought to you for free and open access by the Student Work at UNI ScholarWorks. It has been accepted for inclusion in Summer Undergraduate Research Program (SURP) by an authorized administrator of UNI ScholarWorks. For more information, please contact scholarworks@uni.edu. Author Adam Ramker, Evan O’Leary, and Pavel Lukashev This open access presentation is available at UNI ScholarWorks: https://scholarworks.uni.edu/surp/2020/all/1 First-principles study of V(1+x)S(2-x) monolayerBackgroundLayered crystals are two-dimensional materials characterized by van derWaals coupling between layers.The two-dimensional character results in a variety of novel electronicand magnetic properties.The properties of these materials can be tuned by changing theirchemical composition (e.g. by intercalation, or atomic substitution).These systems are attractive for various applications in condensed matterphysics and materials science (flexible electronics, lithium-ion batteries,sensors, etc.).Adam Ramker,1 Evan O’Leary,1 Pavel Lukashev11 Department of Physics, University of Northern Iowa, Cedar Falls, IA 50614 VS2 monolayer: magnetic and electronic structureVS2: 2D weakly ferromagnetic metal.Different crystal symmetries have been reported.Possible magnetic transitions in non-stoichiometric cells. Tuning of electronic and magnetic structure by chemical substitution.Potential applications in lithium-ion batteries.Density Functional Theory (DFT) calculations.Vienna Ab Initio Simulation Package (VASP).Computations performed at the Department of Physics computingfacilities (20-node Beowulf cluster), UNI.Motivation and MethodsV(1+x)S(2-x): ferrimagnetic transitionConclusions and AcknowledgmentsVS2: weakly ferromagnetic metal in the ground state.Ferrimagnetic transition in non-stoichiometric V(1+x)S(2-x).Two energetically close magnetic states: ferromagnetic, and ferrimagnetic.Lower energy state is more disordered.Higher energy state nearly retains the hexagonal symmetry.Experimental confirmation is needed.This research was funded by the U.S. Department of Energy, grant number DE-SC0020334.-2 -1 0 1 2-40-2002040 V9S18 - monolayerferrimagneticm=0.460 µB/ V atomm=-0.024 µB/ S atom  DOS (states / eV)E - EF (eV) total DOS-2 -1 0 1 2-40-2002040V9S18 - monolayerferrimagneticm=0.460 µB/ V atomm=-0.024 µB/ S atom  DOS (states / eV)E - EF (eV) S V0 3 6 9 12 15 18-183.4-183.2-183.0-182.8 Substituted atom in V(9+x)S(18-x) cellEnergy (eV)2.42.62.83.0 energy    mag. momentMagnetic moment (µ B / cell)-0.8-0.6-0.4-0.20.00.20.40.60.8Replace 06Replace 05Replace 04   Replace 01 Replace 03Replace 02     -0.8-0.6-0.4-0.20.00.20.40.60.8 Magnetic moment (µ B / V-atom)       2 4 6 8 10-0.8-0.6-0.4-0.20.00.20.40.60.8Replace 09Replace 08Replace 07   2 4 6 8 10  V atom2 4 6 8 10   -0.8-0.6-0.4-0.20.00.20.40.60.8Replace 15Replace 14Replace 13   Replace 10 Replace 12Replace 11     -0.8-0.6-0.4-0.20.00.20.40.60.8 Magnetic moment (µ B / V-atom)       2 4 6 8 10-0.8-0.6-0.4-0.20.00.20.40.60.8Replace 18Replace 17Replace 16   2 4 6 8 10  V atom2 4 6 8 10   

First-principles study of V(1+x)S(2-x) monolayer

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First-principles study of V(1+x)S(2-x) monolayer

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