Pressure-Dependent Magnetic Properties of Quasi-2D Cr2Si2Te6 and Mn3Si2Te6

Olmos, Rubyann; Chang, Po-Hao; Mishra, Prakash; Zope, Rajendra R.; Baruah, Tunna; Liu, Yu; Petrovic, Cedomir; Singamaneni, Srinivasa R.

doi:10.1021/acs.jpcc.3c01091

Pressure-Dependent Magnetic Properties of Quasi-2D Cr₂Si₂Te₆ and Mn₃Si₂Te₆

Journal Article · Mon May 22 00:00:00 EDT 2023 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.3c01091· OSTI ID:1991084

^[1]; Chang, Po-Hao ^[1]; ^[1]; Zope, Rajendra R. ^[1]; Baruah, Tunna ^[1]; ^[2]; ^[2]; Singamaneni, Srinivasa R. ^[1]

Univ. of Texas at El Paso, TX (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.

Recently, pressure has been used to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Materials with such weakly held layers allow for relatively easy manipulation of the superexchange mechanism, which can give rise to novel magnetic behavior. Here, using hydrostatic pressure as a disorderless means to manipulate the interlayer coupling, we applied pressure on two quasi-2D sister compounds, namely, Cr₂Si₂Te₆ (CST) and Mn₃Si₂Te₆ (MST), up to ~1 GPa. Magnetic property measurements with the application of pressure revealed that the ferromagnetic transition temperature decreases in CST, while the opposite occurs for the ferrimagnetic MST. In MST, magnetization decreases with the increase in pressure, and such a trend is not clearly observed within the pressure range studied for CST. The overall pressure effect on magnetic characteristics such as exchange couplings and magnetic anisotropy energies is also examined theoretically using density functional theory. Exchange coupling in MST is strongly frustrated, and the first nearest neighbor interaction is the most dominant of the components with the strongest pressure dependence. In CST, the exchange coupling parameters exhibit very little dependence on pressure. This combined experimental and theoretical work has the potential to expand to other relevant quantum materials.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012704; SC0018331

OSTI ID:: 1991084

Report Number(s):: BNL-224597-2023-JAAM

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 21 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (55)

Effect of Coulomb Interactions on the Electronic and Magnetic Properties of Two-Dimensional CrSiTe3 and CrGeTe3 Materials Kang, Sungmo; Kang, Seungjin; Yu, Jaejun Journal of Electronic Materials, Vol. 48, Issue 3 https://doi.org/10.1007/s11664-018-6601-2	journal	September 2018
Crystal structure of Mn3Si2Te6 Vincent, H.; Leroux, D.; Bijaoui, D. Journal of Solid State Chemistry, Vol. 63, Issue 3 https://doi.org/10.1016/0022-4596(86)90190-8	journal	July 1986
A new semiconducting ferrimagnet: A silicon manganese telluride Rimet, R.; Schlenker, C.; Vincent, H. Journal of Magnetism and Magnetic Materials, Vol. 25, Issue 1 https://doi.org/10.1016/0304-8853(81)90141-4	journal	November 1981
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Pressure dependent magnetic properties on bulk CrBr3 single crystals Olmos, Rubyann; Alam, Shamsul; Chang, Po-Hao Journal of Alloys and Compounds, Vol. 911 https://doi.org/10.1016/j.jallcom.2022.165034	journal	August 2022
Unique 2D–3D Structure Transformations in Trichalcogenide CrSiTe ₃ under High Pressure Xu, Kailang; Yu, Zhenhai; Xia, Wei The Journal of Physical Chemistry C, Vol. 124, Issue 28 https://doi.org/10.1021/acs.jpcc.0c03931	journal	June 2020
Pressure-Enhanced Ferromagnetism in Layered CrSiTe₃ Flakes Zhang, Cheng; Gu, Yue; Wang, Le Nano Letters, Vol. 21, Issue 19 https://doi.org/10.1021/acs.nanolett.1c01994	journal	September 2021
The Magnetic Genome of Two-Dimensional van der Waals Materials Wang, Qing Hua; Bedoya-Pinto, Amilcar; Blei, Mark ACS Nano, Vol. 16, Issue 5 https://doi.org/10.1021/acsnano.1c09150	journal	April 2022
Short-Range Crystalline Order-Tuned Conductivity in Cr₂Si₂Te₆ van der Waals Magnetic Crystals Liu, Yu; Susilo, Resta A.; Lee, Yongbin ACS Nano, Vol. 16, Issue 8 https://doi.org/10.1021/acsnano.2c06080	journal	August 2022
van der Waals Layered Materials: Opportunities and Challenges Duong, Dinh Loc; Yun, Seok Joon; Lee, Young Hee ACS Nano, Vol. 11, Issue 12 https://doi.org/10.1021/acsnano.7b07436	journal	October 2016
Transition from Ferromagnetic Semiconductor to Ferromagnetic Metal with Enhanced Curie Temperature in Cr ₂ Ge ₂ Te ₆ via Organic Ion Intercalation Wang, Naizhou; Tang, Huaibao; Shi, Mengzhu Journal of the American Chemical Society, Vol. 141, Issue 43 https://doi.org/10.1021/jacs.9b06929	journal	October 2019
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22391	journal	June 2017
Coherent helicity-dependent spin-phonon oscillations in the ferromagnetic van der Waals crystal CrI3 Padmanabhan, P.; Buessen, F. L.; Tutchton, R. Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-31786-3	journal	August 2022
Controlling magnetism in 2D CrI3 by electrostatic doping Jiang, Shengwei; Li, Lizhong; Wang, Zefang Nature Nanotechnology, Vol. 13, Issue 7 https://doi.org/10.1038/s41565-018-0135-x	journal	May 2018
Electric-field control of magnetism in a few-layered van der Waals ferromagnetic semiconductor Wang, Zhi; Zhang, Tongyao; Ding, Mei Nature Nanotechnology, Vol. 13, Issue 7 https://doi.org/10.1038/s41565-018-0186-z	journal	July 2018
Control of chiral orbital currents in a colossal magnetoresistance material Zhang, Yu; Ni, Yifei; Zhao, Hengdi Nature https://doi.org/10.1038/s41586-022-05262-3	journal	October 2022
The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals Ryee, Siheon; Han, Myung Joon Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-27731-4	journal	June 2018
Field-controlled quantum anomalous Hall effect in electron-doped CrSiTe3 monolayer Kang, Sungmo; Kang, Seungjin; Kim, Heung-Sik npj 2D Materials and Applications, Vol. 7, Issue 1 https://doi.org/10.1038/s41699-023-00375-3	journal	March 2023
Probing and controlling magnetic states in 2D layered magnetic materials Mak, Kin Fai; Shan, Jie; Ralph, Daniel C. Nature Reviews Physics, Vol. 1, Issue 11 https://doi.org/10.1038/s42254-019-0110-y	journal	September 2019
Pressure-driven switching of magnetism in layered CrCl ₃ Ahmad, Azkar Saeed; Liang, Yongcheng; Dong, Mingdong Nanoscale, Vol. 12, Issue 45 https://doi.org/10.1039/d0nr04325g	journal	January 2020
Strong spin-lattice coupling in CrSiTe ₃ Casto, L. D.; Clune, A. J.; Yokosuk, M. O. APL Materials, Vol. 3, Issue 4 https://doi.org/10.1063/1.4914134	journal	April 2015
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction Zope, Rajendra R.; Yamamoto, Yoh; Diaz, Carlos M. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5129533	journal	December 2019
Enhanced magnetization in proton irradiated Mn ₃ Si ₂ Te ₆ van der Waals crystals Martinez, L. M.; Iturriaga, H.; Olmos, R. Applied Physics Letters, Vol. 116, Issue 17 https://doi.org/10.1063/5.0002168	journal	April 2020
Light induced electron spin resonance properties of van der Waals CrX3 (X = Cl, I) crystals Singamaneni, S. R.; Martinez, L. M.; Niklas, J. Applied Physics Letters, Vol. 117, Issue 8 https://doi.org/10.1063/5.0010888	journal	August 2020
Critical phenomena of the layered ferrimagnet Mn3Si2Te6 following proton irradiation Olmos, Rubyann; Delgado, Jose A.; Iturriaga, Hector Journal of Applied Physics, Vol. 130, Issue 1 https://doi.org/10.1063/5.0056387	journal	July 2021
Self-consistent implementation of locally scaled self-interaction-correction method Yamamoto, Yoh; Baruah, Tunna; Chang, Po-Hao The Journal of Chemical Physics, Vol. 158, Issue 6 https://doi.org/10.1063/5.0130436	journal	February 2023
Two-dimensional van der Waals materials Ajayan, Pulickel; Kim, Philip; Banerjee, Kaustav Physics Today, Vol. 69, Issue 9 https://doi.org/10.1063/pt.3.3297	journal	September 2016
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Pressure-induced superconductivity and structural transition in ferromagnetic CrSiTe 3 Cai, Wanping; Sun, Hualei; Xia, Wei Physical Review B, Vol. 102, Issue 14 https://doi.org/10.1103/physrevb.102.144525	journal	October 2020
Magnetic ground state and electron-doping tuning of Curie temperature in Fe3GeTe2 : First-principles studies Shen, Zhen-Xiong; Bo, Xiangyan; Cao, Kun Physical Review B, Vol. 103, Issue 8 https://doi.org/10.1103/physrevb.103.085102	journal	February 2021
Ferromagnetism in two-dimensional Fe3GeTe2 ; Tunability by hydrostatic pressure Ding, Shilei; Liang, Zhongyu; Yang, Jie Physical Review B, Vol. 103, Issue 9 https://doi.org/10.1103/physrevb.103.094429	journal	March 2021
Polaronic transport and thermoelectricity in Mn3Si2Te6 single crystals Liu, Yu; Hu, Zhixiang; Abeykoon, Milinda Physical Review B, Vol. 103, Issue 24 https://doi.org/10.1103/physrevb.103.245122	journal	June 2021
Colossal magnetoresistance via avoiding fully polarized magnetization in the ferrimagnetic insulator Mn 3 Si 2 Te 6 Ni, Yifei; Zhao, Hengdi; Zhang, Yu Physical Review B, Vol. 103, Issue 16 https://doi.org/10.1103/physrevb.103.l161105	journal	April 2021
Pressure engineering of colossal magnetoresistance in the ferrimagnetic nodal-line semiconductor Mn3Si2Te6 Wang, Jing; Wang, Shuyang; He, Xinyi Physical Review B, Vol. 106, Issue 4 https://doi.org/10.1103/physrevb.106.045106	journal	July 2022
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/physrevb.13.5188	journal	June 1976
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/physrevb.23.5048	journal	May 1981
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/physrevb.41.7892	journal	April 1990
Density-functional theory and NiO photoemission spectra Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/physrevb.48.16929	journal	December 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
Variationally optimized atomic orbitals for large-scale electronic structures Ozaki, T. Physical Review B, Vol. 67, Issue 15 https://doi.org/10.1103/physrevb.67.155108	journal	April 2003
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/physrevb.83.195131	journal	May 2011
Magnetic order and interactions in ferrimagnetic Mn 3 Si 2 Te 6 May, Andrew F.; Liu, Yaohua; Calder, Stuart Physical Review B, Vol. 95, Issue 17 https://doi.org/10.1103/physrevb.95.174440	journal	May 2017
Critical behavior and magnetocaloric effect in Mn 3 Si 2 Te 6 Liu, Yu; Petrovic, C. Physical Review B, Vol. 98, Issue 6 https://doi.org/10.1103/physrevb.98.064423	journal	August 2018
Unveiling Electronic Correlation and the Ferromagnetic Superexchange Mechanism in the van der Waals Crystal CrSiTe 3 Zhang, Jiaxin; Cai, Xiaochan; Xia, Wei Physical Review Letters, Vol. 123, Issue 4 https://doi.org/10.1103/physrevlett.123.047203	journal	July 2019
Nearly Room-Temperature Ferromagnetism in a Pressure-Induced Correlated Metallic State of the van der Waals Insulator CrGeTe 3 Bhoi, Dilip; Gouchi, Jun; Hiraoka, Naoka Physical Review Letters, Vol. 127, Issue 21 https://doi.org/10.1103/physrevlett.127.217203	journal	November 2021
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Anisotropic magnetic entropy change in Cr 2 X 2 Te 6 ( X = Si and Ge ) Liu, Yu; Petrovic, C. Physical Review Materials, Vol. 3, Issue 1 https://doi.org/10.1103/physrevmaterials.3.014001	journal	January 2019
Voltage-controlled magnetic anisotropy in antiferromagnetic MgO-capped MnPt films Chang, P. -H.; Fang, W.; Ozaki, T. Physical Review Materials, Vol. 5, Issue 5 https://doi.org/10.1103/physrevmaterials.5.054406	journal	May 2021
Nonequilibrium dynamical mean-field theory and its applications Aoki, Hideo; Tsuji, Naoto; Eckstein, Martin Reviews of Modern Physics, Vol. 86, Issue 2 https://doi.org/10.1103/revmodphys.86.779	journal	June 2014
Two-dimensional magnetic crystals and emergent heterostructure devices Gong, Cheng; Zhang, Xiang Science, Vol. 363, Issue 6428 https://doi.org/10.1126/science.aav4450	journal	February 2019
Ferromagnetic Half Metallicity in Doped Chalcopyrite Semiconductors Cu(Al₁₋_xA_x)Se₂ (A = 3d Transition-Metal Atoms) Shahjahan, Mohammad; Toyoda, Masayuki; Oguchi, Tamio Journal of the Physical Society of Japan, Vol. 83, Issue 9 https://doi.org/10.7566/jpsj.83.094702	journal	September 2014
Efficient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants Using Localized Basis Set Terasawa, Asako; Matsumoto, Munehisa; Ozaki, Taisuke Journal of the Physical Society of Japan, Vol. 88, Issue 11 https://doi.org/10.7566/jpsj.88.114706	journal	November 2019

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
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chemical calculations
energy
exchange coupling
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quantum mechanics
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Pressure-Dependent Magnetic Properties of Quasi-2D Cr2Si2Te6 and Mn3Si2Te6

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Pressure-Dependent Magnetic Properties of Quasi-2D Cr₂Si₂Te₆ and Mn₃Si₂Te₆