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Abrikosov, Igor A., ProfessorORCID iD iconorcid.org/0000-0001-7551-4717
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Publications (10 of 214) Show all publications
Gilani, G. A., Bulancea Lindvall, O., Davidsson, J., Armiento, R. & Abrikosov, I. A. (2025). Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with SCAN and r2SCAN meta-GGA functionals. Applied Physics Letters, 126(15), Article ID 154001.
Open this publication in new window or tab >>Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with SCAN and r2SCAN meta-GGA functionals
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2025 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 126, no 15, article id 154001Article in journal (Refereed) Published
Abstract [en]

Kohn–Sham density functional theory is widely used for screening color centers in semiconductors. While the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation functional is efficient, its accuracy in describing defects is often not sufficient. The Heyd–Scuseria–Ernzerhof (HSE) functional is more accurate but computationally expensive, making it impractical for large-scale screening. This study evaluates the strongly constrained and appropriately normed (SCAN) family of meta-GGA functionals as potential alternatives to PBE for characterizing NV-like color centers in 4H-SiC using the Automatic Defect Analysis and Qualification (ADAQ) framework. We examine nitrogen, oxygen, fluorine, sulfur, and chlorine vacancies in 4H-SiC, focusing on applications in quantum technology. Our results show that SCAN and r2SCAN achieve a greater accuracy than PBE, approaching HSE's precision at a lower computational cost. This suggests that the SCAN family offers a practical improvement for screening new color centers, with computational demands similar to PBE.  

Place, publisher, year, edition, pages
AIP Publishing, 2025
Keywords
Kohn-Sham density functional theory, Hybrid functionals, Semiconductors, Crystallographic defects, Bulk modulus, Chemical bonding, Quantum information, Zero-point vibrational energy
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-213149 (URN)10.1063/5.0252129 (DOI)001471699100013 ()2-s2.0-105002704531 (Scopus ID)
Funder
Knut and Alice Wallenberg Foundation, 2018.0071Swedish Research Council, 022-00276Swedish Research Council, 020-05402Swedish Research Council, 2022-06725Swedish Research Council, 2018-05973
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2018.0071]; Strategic Research Area in Material Science on Functional Materials at Linkoeping University, SFO-Mat-LiU [2009 00971]; Swedish Research Council [2022-00276, 2022-06725, 2018-05973]; Wallenberg Scholar [KAW2018.0194]; European Union under Horizon Europe for the QUEST project [101156088];  [2020-05402]

Available from: 2025-04-22 Created: 2025-04-22 Last updated: 2025-05-07
Osinger, B., Casillas-Trujillo, L., Lindblad, R., Alling, B., Olovsson, W., Abrikosov, I. A. & Lewin, E. (2024). Charge transfer effects in (HfNbTiVZr)C-Shown by ab initio calculations and X-ray photoelectron spectroscopy. Journal of The American Ceramic Society, 107(11), 7562-7576
Open this publication in new window or tab >>Charge transfer effects in (HfNbTiVZr)C-Shown by ab initio calculations and X-ray photoelectron spectroscopy
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2024 (English)In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 107, no 11, p. 7562-7576Article in journal (Refereed) Published
Abstract [en]

Considering charge transfer effects and the variability of the bonding between elements with different electronegativity opens up a deeper understanding of the electronic structure and as a result many of the properties in high entropy-related materials. This study investigates the importance of the diverse bonding and chemical environments when discussing multicomponent carbide materials. A combination of ab initio calculations and X-ray photoelectron spectroscopy (XPS) was used to investigate the electronic structure of multicomponent thin films based on the (HfNbTiVZr)C system. The charge transfer was quantified theoretically using relaxed and nonrelaxed multicomponent as well as binary carbide reference structures, employing a fixed sphere model. High-resolution XPS spectra from (HfNbTiVZr)C magnetron-sputtered thin films displayed core-level binding energy shifts and broadening effects as a result of the complex chemical environment. Charge transfer effects and a changed electronic structure in the multicomponent material, compared with the reference binary carbides, are observed both experimentally and in the density functional theory (DFT) simulations. The observed effects loosely follow electronegativity considerations, leading to a deviation from an ideal solid solution structure assuming nondistinguishable chemically equivalent environments.

Place, publisher, year, edition, pages
WILEY, 2024
Keywords
coatings X-ray photoelectron spectroscopy; density functional theory; high entropy carbide; magnetron sputtering
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-206333 (URN)10.1111/jace.20021 (DOI)001270668300001 ()
Note

Funding Agencies|Swedish Research Council (VR) [2018-04834]; Knut and Alice Wallenberg Foundation [KAW-2018.0194]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2024-08-16 Created: 2024-08-16 Last updated: 2025-04-12Bibliographically approved
Ji, F., Klarbring, J., Zhang, B., Wang, F., Wang, L., Miao, X., . . . Gao, F. (2024). Remarkable Thermochromism in the Double Perovskite Cs2NaFeCl6. Advanced Optical Materials, 12(8), Article ID 2301102.
Open this publication in new window or tab >>Remarkable Thermochromism in the Double Perovskite Cs2NaFeCl6
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2024 (English)In: Advanced Optical Materials, ISSN 2162-7568, E-ISSN 2195-1071, Vol. 12, no 8, article id 2301102Article in journal (Refereed) Published
Abstract [en]

Lead-free halide double perovskites (HDPs) have emerged as a new generation of thermochromic materials. However, further materials development and mechanistic understanding are required. Here, a highly stable HDP Cs2NaFeCl6 single crystal is synthesized, and its remarkable and fully reversible thermochromism with a wide color variation from light-yellow to black over a temperature range of 10 to 423 K is investigated. First-principles, density functional theory (DFT)-based calculations indicate that the thermochromism in Cs2NaFeCl6 is an effect of electron–phonon coupling. The temperature sensitivity of the bandgap in Cs2NaFeCl6 is up to 2.52 meVK−1 based on the Varshni equation, which is significantly higher than that of lead halide perovskites and many conventional group-IV, III–V semiconductors. Meanwhile, this material shows excellent environmental, thermal, and thermochromic cycle stability. This work provides valuable insights into HDPs' thermochromism and sheds new light on developing efficient thermochromic materials.

Place, publisher, year, edition, pages
Wiley-Blackwell, 2024
National Category
Physical Chemistry
Identifiers
urn:nbn:se:liu:diva-197177 (URN)10.1002/adom.202301102 (DOI)001049682400001 ()2-s2.0-85168260340 (Scopus ID)
Funder
Knut and Alice Wallenberg Foundation, Dnr. KAW 2019.0082Swedish Energy Agency, 2018‐004357Swedish Research Council, 2021‐00357Swedish Research Council, 2019–05551Swedish Research Council, 2022–06725Swedish Research Council, 2018–05973
Note

Funding agencies: This work was financially supported by the Knut and Alice Wallenberg Foundation (Dnr. KAW 2019.0082), the Swedish Energy Agency (2018-004357), Carl Tryggers Stiftelse, Olle Engkvist Byggmästare Stiftelse, and the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009-00971). I.A.A. is a Wallenberg Scholar. B.B. gratefully acknowledges financial support from the Swedish Research Council (VR) grant no. 2021-00357. F.J. was supported by the China Scholarship Council (CSC). W.N. acknowledges the Suzhou Key Laboratory of Functional Nano & Soft Materials, the Collaborative Innovation Center of Suzhou Nano Science & Technology (NANO−CIC), and the 111 Project for the financial support. S.I.S. acknowledges the support from the Swedish Research Council (VR) (Project No. 2019–05551) and the ERC (synergy grant FASTCORR project 854843). The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS), the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC), and the Center for High Performance Computing (PDC), partially funded by the Swedish Research Council through Grant Agreements No. 2022–06725 and No. 2018–05973. F.W. gratefully acknowledges financial support from the Open Project Funding of Jiangsu Key Laboratory for Carbon-based Functional Materials & Devices, Soochow University (KJS2152), and the Formas (2020-03001). M.M. acknowledges financial support from Swedish Energy Research (Grant no. 43606-1) and the Carl Tryggers Foundation (CTS20:272, CTS16:303, CTS14:310).

Available from: 2023-08-24 Created: 2023-08-24 Last updated: 2025-02-14Bibliographically approved
Laniel, D., Trybel, F., Aslandukov, A., Khandarkhaeva, S., Fedotenko, T., Yin, Y., . . . Doubrovinckaia, N. (2024). Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN4 Tetrahedra. Advanced Materials, 36(3), Article ID 2308030.
Open this publication in new window or tab >>Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN4 Tetrahedra
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2024 (English)In: Advanced Materials, ISSN 0935-9648, E-ISSN 1521-4095, Vol. 36, no 3, article id 2308030Article in journal (Refereed) Published
Abstract [en]

Carbon nitrides featuring three-dimensional frameworks of CN4 tetrahedra are one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. After more than three decades of efforts to synthesize them, no unambiguous evidence of their existence has been delivered. Here, the high-pressure high-temperature synthesis of three carbon-nitrogen compounds, tI14-C3N4, hP126-C3N4, and tI24-CN2, in laser-heated diamond anvil cells, is reported. Their structures are solved and refined using synchrotron single-crystal X-ray diffraction. Physical properties investigations show that these strongly covalently bonded materials, ultra-incompressible and superhard, also possess high energy density, piezoelectric, and photoluminescence properties. The novel carbon nitrides are unique among high-pressure materials, as being produced above 100 GPa they are recoverable in air at ambient conditions.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH, 2024
Keywords
3D frameworks of CN4 tetrahedra; ambient conditions recoverability; carbon nitrides; diamond anvil cell; high pressure syntheses; single-crystal X-ray diffraction; superhardness; ultra-incompressibility
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-199639 (URN)10.1002/adma.202308030 (DOI)001120820300001 ()37822038 (PubMedID)
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation, KAW‐2018.0194German Research Foundation (DFG), LA‐4916/1‐1German Research Foundation (DFG), DU954‐11/1German Research Foundation (DFG), DU945/15‐1German Research Foundation (DFG), DU393‐9/2German Research Foundation (DFG), DU393‐13/1
Note

Funding: National Science Foundation - Earth Sciences; DOE Office of Science; Deutsche Forschungsgemeinschaft (DFG) [EAR - 1634415]; UKRI Future Leaders Fellowship [DE-AC02-06CH11357]; DFG [LA-4916/1-1, DU 945/15-1, DU 393-9/2, DU 393-13/1, MR/V025724/1]; DFG [DU 954-11/1]; BIOVIA [INST 91/315-1 FUGG, INST 91/251-1 FUGG]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University; Swedish Research Council (VR); Knut and Alice Wallenberg Foundation [2009 00971]; Swedish Research Council [2019-05600]; RSF [KAW-2018.0194];  [2022-06725];  [2018-05973];  [22-12-00193]

Available from: 2023-12-14 Created: 2023-12-14 Last updated: 2024-09-13Bibliographically approved
Knoop, F., Shulumba, N., Castellano, A., Alvarinhas Batista, J., Farris, R., Verstraete, M. J., . . . Hellman, O. (2024). TDEP:Temperature Dependent Effective Potentials. Journal of Open Source Software, 9(94), Article ID 6150.
Open this publication in new window or tab >>TDEP:Temperature Dependent Effective Potentials
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2024 (English)In: Journal of Open Source Software, E-ISSN 2475-9066, Vol. 9, no 94, article id 6150Article in journal (Refereed) Published
Abstract [en]

The Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in a binitio materials simulations based on phonon theory. TDEP can be used to describe thermodynamic properties in classical and quantum ensembles, and several response properties ranging from thermal transport to Neutron and Raman spectroscopy. A stable and fast reference implementation is given in the software package of the same name described here. The underlying theoretical framework and foundation is briefly sketched with an emphasis on discerning the conceptual difference between bare and effective phonon theory, in both self-consistent and non-self-consistent formulations. References to numerous applications and more in-depth discussions of the theory are given.

Place, publisher, year, edition, pages
Open journals, 2024
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-200749 (URN)10.21105/joss.06150 (DOI)
Available from: 2024-02-08 Created: 2024-02-08 Last updated: 2024-02-08
Bulancea-Lindvall, O., Davidsson, J., Ivanov, I. G., Gali, A., Ivády, V., Armiento, R. & Abrikosov, I. A. (2024). Temperature dependence of the AB lines and optical properties of the carbon--antisite-vacancy pair in 4H-SiC. Physical Review Applied, 22(3), Article ID 034056.
Open this publication in new window or tab >>Temperature dependence of the AB lines and optical properties of the carbon--antisite-vacancy pair in 4H-SiC
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2024 (English)In: Physical Review Applied, Vol. 22, no 3, article id 034056Article in journal (Refereed) Published
Abstract [en]

Defects in semiconductors have in recent years been revealed to have interesting properties in the venture towards quantum technologies. In this regard, silicon carbide has shown great promise as a host for quantum defects. In particular, the ultrabright AB photoluminescence lines in 4⁢H-Si⁢C are observable at room temperature and have been proposed as a single-photon quantum emitter. These lines have previously been studied and assigned to the carbon–antisite-vacancy (CAV) pair. In this paper, we report on new measurements of the AB lines’ temperature dependence, and carry out an in-depth computational study on the optical properties of the CAV defect. We find that the CAV defect has the potential to exhibit several different zero-phonon luminescences with emissions in the near-infrared telecom band, in its neutral and positive charge states. However, our measurements show that the AB lines only consist of three nonthermally activated lines instead of the previously reported four lines; meanwhile, our calculations on the CAV defect are unable to find optical transitions in full agreement with the AB-line assignment. In light of our results, the identification of AB lines and the associated room-temperature emission require further study.

Place, publisher, year, edition, pages
American Physical Society, 2024
Keywords
Condensed Matter, Materials & Applied Physics, Quantum Information, Science & Technology, Atomic, Molecular & Optical
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-208703 (URN)10.1103/PhysRevApplied.22.034056 (DOI)001327430200003 ()2-s2.0-85204991892 (Scopus ID)
Note

Funding agencies:

We acknowledge support from the Knut and Alice Wallenberg Foundation through the WBSQD project (Grant No. 2018.0071). I.G.I. acknowledges support from the Swedish Research Council (Grant No. VR 2016-05362). Support from the Swedish Government Strategic Research Area SeRC and the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971) is gratefully acknowledged. V.I. was supported by the National Research, Development, and Innovation Office of Hungary via the Quantum Information National Laboratory of Hungary (Grant No. 2022-2.1.1-NL-2022-00004) and under Grant No. FK 145395. The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS) and the Swedish National Infrastructure for Computing (SNIC) at NSC partially funded by the Swedish Research Council through Grant Agreements No. 2022-06725 and No. 2018-05973. We acknowledge the EuroHPC Joint Undertaking for awarding project access to the EuroHPC supercomputer LUMI, hosted by CSC (Finland) and the LUMI consortium through a EuroHPC Regular Access call.

A.G. acknowledges the National Office of Research, Development, and Innovation of Hungary (NKFIH) Grant No. KKP129866 of the National Excellence Program of Quantum-coherent materials project, the support for the Quantum Information National Laboratory from the Ministry of Culture and Innovation of Hungary (NKFIH Grant No. 2022-2.1.1-NL-2022-00004), projects SPINUS (Grant No. 101135699), and the EU Horizon project QuMicro (Grant No. 101046911).

Available from: 2024-10-21 Created: 2024-10-21 Last updated: 2025-05-23Bibliographically approved
Mopoung, K., Ning, W., Zhang, M., Ji, F., Mukhuti, K., Engelkamp, H., . . . Puttisong, Y. (2024). Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors. The Journal of Physical Chemistry C, 128(12), 5313-5320
Open this publication in new window or tab >>Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors
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2024 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 128, no 12, p. 5313-5320Article in journal (Refereed) Published
Abstract [en]

Solution-processable semiconductors with antiferromagnetic (AFM) order are attractive for future spintronics and information storage technology. Halide perovskites containing magnetic ions have emerged as multifunctional materials, demonstrating a cross-link between structural, optical, electrical, and magnetic properties. However, stable optoelectronic halide perovskites that are antiferromagnetic remain sparse, and the critical design rules to optimize magnetic coupling still must be developed. Here, we combine the complementary magnetometry and electron-spin-resonance experiments, together with first-principles calculations to study the antiferromagnetic coupling in stable Cs-2(Ag:Na)FeCl6 bulk semiconductor alloys grown by the hydrothermal method. We show the importance of nonmagnetic monovalence ions at the B-I site (Na/Ag) in facilitating the superexchange interaction via orbital hybridization, offering the tunability of the Curie-Weiss parameters between -27 and -210 K, with a potential to promote magnetic frustration via alloying the nonmagnetic B-I site (Ag:Na ratio). Combining our experimental evidence with first-principles calculations, we draw a cohesive picture of the material design for B-site-ordered antiferromagnetic halide double perovskites.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2024
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-202270 (URN)10.1021/acs.jpcc.3c08129 (DOI)001185377800001 ()38567374 (PubMedID)
Note

Funding Agencies|Energimyndigheten [2022-06725, 2018-05973]; Swedish Research Council [KAW 2019.0082]; Knut and Alice Wallenberg Foundation [Dnr 48758-1, Dnr 48594-1]; Swedish Energy Agency [2009-00971]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [CTS 20:350]; Carl-Trygger Foundation [2023-05247]; Swedish Research Council (VR) [854843]; ERC [KAW-2018.0194]; Wallenberg Academy Scholar

Available from: 2024-04-09 Created: 2024-04-09 Last updated: 2025-02-14
Laniel, D., Trybel, F., Yin, Y., Fedotenko, T., Khandarkhaeva, S., Aslandukov, A., . . . Doubrovinckaia, N. (2023). Aromatic hexazine [N6]4− anion featured in the complex structure of the high-pressure potassium nitrogen compound K9N56. Nature Chemistry, 15(5), 641-646
Open this publication in new window or tab >>Aromatic hexazine [N6]4− anion featured in the complex structure of the high-pressure potassium nitrogen compound K9N56
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2023 (English)In: Nature Chemistry, ISSN 1755-4330, E-ISSN 1755-4349, Vol. 15, no 5, p. 641-646Article in journal (Refereed) Published
Abstract [en]

The recent high-pressure synthesis of pentazolates and the subsequent stabilization of the aromatic [N-5](-) anion at atmospheric pressure have had an immense impact on nitrogen chemistry. Other aromatic nitrogen species have also been actively sought, including the hexaazabenzene N-6 ring. Although a variety of configurations and geometries have been proposed based on ab initio calculations, one that stands out as a likely candidate is the aromatic hexazine anion [N-6](4-). Here we present the synthesis of this species, realized in the high-pressure potassium nitrogen compound K9N56 formed at high pressures (46 and 61 GPa) and high temperature (estimated to be above 2,000 K) by direct reaction between nitrogen and KN3 in a laser-heated diamond anvil cell. The complex structure of K9N56-composed of 520 atoms per unit cell-was solved based on synchrotron single-crystal X-ray diffraction and corroborated by density functional theory calculations. The observed hexazine anion [N-6](4-) is planar and proposed to be aromatic.

Place, publisher, year, edition, pages
NATURE PORTFOLIO, 2023
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-192227 (URN)10.1038/s41557-023-01148-7 (DOI)000944103300001 ()36879075 (PubMedID)2-s2.0-85149379123 (Scopus ID)
Funder
German Research Foundation (DFG), LA-4916/1-1German Research Foundation (DFG), DU393-9/2German Research Foundation (DFG), DU954-11/1German Research Foundation (DFG), DU393-9/2Swedish Research Council Formas, 2019-05600
Note

Funding: Alexander von Humboldt Foundation; Deutsche Forschungsgemeinschaft (DFG) [LA-4916/1-1, DU 954-11/1, DU 393-9/2, DU 393-13/1]; UKRI Future Leaders Fellowship [MR/V025724/1]; Federal Ministry of Education and Research, Germany (BMBF) [05K19WC1]; Swedish Research Council (VR) [2019-05600]; Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoeping University [2009 00971]; SeRC; Knut and Alice Wallenberg Foundation (Wallenberg Scholar grant) [KAW-2018.0194]

Available from: 2023-03-07 Created: 2023-03-07 Last updated: 2025-03-27Bibliographically approved
Salamania, J., Calamba Kwick, K., Sangiovanni, D. G., Tasnadi, F., Abrikosov, I. A., Rogström, L., . . . Odén, M. (2023). High-resolution STEM investigation of the role of dislocations during decomposition of Ti1-xAlxNy. Scripta Materialia, 229, Article ID 115366.
Open this publication in new window or tab >>High-resolution STEM investigation of the role of dislocations during decomposition of Ti1-xAlxNy
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2023 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 229, article id 115366Article in journal (Refereed) Published
Abstract [en]

The defect structures forming during high-temperature decomposition of Ti1-xAlxNy films were investigated through high-resolution scanning transmission electron microscopy. After annealing to 950 °C, misfit edge dislocations a/6〈112〉{111} partial dislocations permeate the interface between TiN-rich and AlN-rich domains to accommodate lattice misfits during spinodal decomposition. The stacking fault energy associated with the partial dislocations decreases with increasing Al content, which facilitates the coherent cubic to wurtzite structure transition of AlN-rich domains. The wurtzite AlN-rich structure is recovered when every third cubic {111} plane is shifted by along the [211] direction. After annealing to 1100 °C, a temperature where coarsening dominates the microstructure evolution, we observe intersections of stacking faults, which form sessile locks at the interface of the TiN- and AlN-rich domains. These observed defect structures facilitate the formation of semicoherent interfaces and contribute to hardening in Ti1-xAlxNy.

Place, publisher, year, edition, pages
Elsevier, 2023
National Category
Other Materials Engineering
Identifiers
urn:nbn:se:liu:diva-191923 (URN)10.1016/j.scriptamat.2023.115366 (DOI)000946547000001 ()
Funder
Vinnova, 2016–05156
Note

Funding: Swedish Research Council (VR) [2017-03813, 2017-06701, 2021-04426, 2021-00357]; ViNNOVA [2016-05156]; Swedish government strategic research area grant AFM - SFO MatLiU [2009-00971]; Knut and Alice Wallenberg Foundation [KAW-2018.0194]; Swedish Research Council [VR-2015-04630]

Available from: 2023-02-23 Created: 2023-02-23 Last updated: 2023-04-11Bibliographically approved
Bruening, L., Jena, N., Bykova, E., Jurzick, P. L., Flosbach, N. T., Mezouar, M., . . . Bykov, M. (2023). Stabilization of Guanidinate Anions [CN3]5− in Calcite-Type SbCN3. Angewandte Chemie International Edition, 62(47), Article ID e202311519.
Open this publication in new window or tab >>Stabilization of Guanidinate Anions [CN3]5− in Calcite-Type SbCN3
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2023 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 62, no 47, article id e202311519Article in journal (Refereed) Published
Abstract [en]

The stabilization of nitrogen-rich phases presents a significant chemical challenge due to the inherent stability of the dinitrogen molecule. This stabilization can be achieved by utilizing strong covalent bonds in complex anions with carbon, such as cyanide CN- and NCN(2- )carbodiimide, while more nitrogen-rich carbonitrides are hitherto unknown. Following a rational chemical design approach, we synthesized antimony guanidinate SbCN3 at pressures of 32-38 GPa using various synthetic routes in laser-heated diamond anvil cells. SbCN3, which is isostructural to calcite CaCO3, can be recovered under ambient conditions. Its structure contains the previously elusive guanidinate anion [CN3](5-), marking a fundamental milestone in carbonitride chemistry. The crystal structure of SbCN3 was solved and refined from synchrotron single-crystal X-ray diffraction data and was fully corroborated by theoretical calculations, which also predict that SbCN3 has a direct band gap with the value of 2.20 eV. This study opens a straightforward route to the entire new family of inorganic nitridocarbonates.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH, 2023
Keywords
Antimony; Diamond Anvil Cell; High Pressure Synthesis; Nitridocarbonates; Single-Crystal X-Ray Diffraction
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-198966 (URN)10.1002/anie.202311519 (DOI)001085440400001 ()37776234 (PubMedID)2-s2.0-85173865790 (Scopus ID)
Note

Funding Agencies|Deutsche Forschungsgemeinschaft (DFG Emmy-Noether Program) [BY112/2-1]; Deutsche Forschungsgemeinschaft (DFG Emmy-Noether project) [BY 101/2-1]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar grant) [KAW-2018.0194]; Swedish Research Council (VR) grant [2019-05600]; Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoeping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Swedish Research Council [2022-06725]; Biovia Science ambassador program; Projekt DEAL

Available from: 2023-11-06 Created: 2023-11-06 Last updated: 2024-03-20
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ORCID iD: ORCID iD iconorcid.org/0000-0001-7551-4717

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