@article{MTMT:34608421, title = {First-principles investigation of the magnetoelectric properties of Ba7Mn4O15}, url = {https://m2.mtmt.hu/api/publication/34608421}, author = {Dey, Urmimala and Senn, Mark S. and Bristowe, Nicholas C.}, doi = {10.1088/1361-648X/ad0d27}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34608421}, issn = {0953-8984}, abstract = {Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations we study the ground state magnetic behaviour of Ba7Mn4O15 which has been classified as a type-II multiferroic in recent experiments. Our constrained moment calculations with the proposed experimental magnetic structure shows the spontaneous emergence of a polar mode giving rise to an electrical polarisation comparable to other known type-II multiferroics. When the constraints on the magnetic moments are removed, the spins self-consistently relax into a canted antiferromagnetic ground state configuration where two magnetic modes transforming as distinct irreducible representations coexist. While the dominant magnetic mode matches well with the previous experimental observations, the second mode is found to possess a different character resulting in a non-polar ground state. Interestingly, the non-polar magnetic ground state exhibits a significantly strong linear magnetoelectric (ME) coupling comparable to the well-known multiferroic BiFeO3, suggesting strategies to design new linear MEs.}, keywords = {density functional theory; MULTIFERROICS; non-collinear magnetism; magnetoelectrics; linear magnetoelectric coupling}, year = {2024}, eissn = {1361-648X}, orcid-numbers = {Dey, Urmimala/0000-0002-8074-9673} } @article{MTMT:34491605, title = {Generation of higher-order topological insulators using periodic driving}, url = {https://m2.mtmt.hu/api/publication/34491605}, author = {Ghosh, A.K. and Nag, T. and Saha, A.}, doi = {10.1088/1361-648X/ad0e2d}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34491605}, issn = {0953-8984}, year = {2024}, eissn = {1361-648X} } @article{MTMT:34632317, title = {A p-type dopable ultrawide-bandgap oxide}, url = {https://m2.mtmt.hu/api/publication/34632317}, author = {Lyons, John L. and Janotti, Anderson}, doi = {10.1088/1361-648X/ad0a11}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34632317}, issn = {0953-8984}, keywords = {First-principles calculations; p-type doping; p-type conductivity; ultrawide-bandgap oxides}, year = {2024}, eissn = {1361-648X}, orcid-numbers = {Lyons, John L./0000-0001-8023-3055; Janotti, Anderson/0000-0002-0358-2101} } @article{MTMT:34484024, title = {Effect of substituting on the transition dipole moment of the double perovskite Cs2AgInCl6}, url = {https://m2.mtmt.hu/api/publication/34484024}, author = {Zhang, L.-L. and Luo, J. and Liu, B. and Yang, J. and Cai, M.-Q.}, doi = {10.1088/1361-648X/ad0917}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34484024}, issn = {0953-8984}, year = {2024}, eissn = {1361-648X} } @article{MTMT:34651955, title = {First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)}, url = {https://m2.mtmt.hu/api/publication/34651955}, author = {Zosiamliana, R. and Kima, Lalrin and Mawia, Zodin and Zuala, Lalhriat and Abdurakhmanov, G. and Rai, D. P.}, doi = {10.1088/1361-648X/ad0676}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34651955}, issn = {0953-8984}, keywords = {First-principles; Thermoelectric properties; Band energy; quaternary Heusler alloys; GGA plus U}, year = {2024}, eissn = {1361-648X} } @article{MTMT:34608745, title = {Pb10-x Cu x (PO4)6O: a Mott or charge transfer insulator in need of further doping for (super)conductivity}, url = {https://m2.mtmt.hu/api/publication/34608745}, author = {Si, Liang and Wallerberger, Markus and Smolyanyuk, Andriy and di Cataldo, Simone and Tomczak, Jan M. and Held, Karsten}, doi = {10.1088/1361-648X/ad0673}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34608745}, issn = {0953-8984}, abstract = {We briefly review the status quo of research on the putative superconductor Pb9Cu(PO4)(6)O also known as LK-99. Further, we provide ab initio derived tight-binding parameters for a two- and five-band model, and solve these in dynamical-mean-field theory. The interaction-to-bandwidth ratio makes LK-99 a Mott or charge transfer insulator. Electron or hole doping (which is different from substituting Pb by Cu and thus differs from LK-99) is required to make it metallic and potentially superconducting.}, keywords = {density functional theory; strongly correlated electron systems; High temperature superconductor; dynamical mean-field theory; Wannier function; Tight Binding Method; superconductivtiy}, year = {2024}, eissn = {1361-648X}, orcid-numbers = {Si, Liang/0000-0003-4709-6882; Tomczak, Jan M./0000-0003-1581-8799; Held, Karsten/0000-0001-5984-8549} } @article{MTMT:34415746, title = {Electronic and magnetic properties of layered M3Si2Te6 (M = alkaline earth and transition metals)}, url = {https://m2.mtmt.hu/api/publication/34415746}, author = {Li, B. and Bai, H. and Yu, Z. and Li, Y. and Kwok, C.T. and Feng, W. and Wang, S. and Ng, K.W.}, doi = {10.1088/1361-648X/ad0190}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34415746}, issn = {0953-8984}, year = {2024}, eissn = {1361-648X} } @article{MTMT:34401534, title = {Edge state behavior in a Su-Schrieffer-Heeger like model with periodically modulated hopping}, url = {https://m2.mtmt.hu/api/publication/34401534}, author = {Kar, S.}, doi = {10.1088/1361-648X/ad0766}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34401534}, issn = {0953-8984}, year = {2024}, eissn = {1361-648X} } @article{MTMT:34608732, title = {Physical properties of Be-based fluoroperovskite compounds XBeF3 (X = K, Rb): a first-principles study}, url = {https://m2.mtmt.hu/api/publication/34608732}, author = {Mouna, Sarah Chaba and Radjai, Missoum and Rahman, Md. Atikur and Bouhemadou, Abdelmadjid and Abdullah, Djamel and Houatis, Djamel and Allali, Djamel and Essaoud, Saber Saad and Allaf, Hatem}, doi = {10.1088/1361-648X/ad05f9}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34608732}, issn = {0953-8984}, abstract = {In this study, we used the ab-initio computational tools as implemented in the CASTEP code to explore the effects of pressure on the structural, elastic, electronic, thermodynamic and optical properties of the fluoroperovskite compounds XBeF3 (X = K, Rb) based on Being. Exchange-correlation interactions were modeled using the GGA-PBEsol functional. The ground state of the title materials was characterized by calculating the optimized lattice parameter, the bulk modulus B and its pressure derivative, and the Goldsmith tolerance factor. These materials exhibit structural stability in the cubic structure even when subjected to significant pressure levels, extending up to 18 GPa. The analysis of numerical assessments of single-crystal elastic constants (C-ij), polycrystalline elastic moduli, namely shear modulus (G), Young's modulus and Poisson's ratio, as well as the anisotropy factor (A), highlights the mechanical stability, elastic anisotropy and ductility of considered the compounds. The thermodynamic properties of these materials were studied through the Debye quasi-harmonic model. Analysis of energy band structures and density of states spectra shows that XBeF3 (X = K, Rb) is insulating in nature, with band gaps of 7.99 and 7.26 eV, respectively. Additionally, we calculated the linear optical spectra, including dielectric function, absorption coefficient, refractive index, optical reflectivity, and energy loss function. Based on the results obtained, these materials could be used in various optoelectronic devices operating in the UV spectrum and in energy storage devices.}, keywords = {STRUCTURAL FEATURES; mechanical properties; Optical properties; thermal properties; Electronic properties; Fluoroperovskites; DFT-based ab-initio study}, year = {2024}, eissn = {1361-648X}, orcid-numbers = {Bouhemadou, Abdelmadjid/0000-0002-5139-4172} } @article{MTMT:34306809, title = {Surface functionalization of graphene-like boron arsenide monolayer: a first-principles study}, url = {https://m2.mtmt.hu/api/publication/34306809}, author = {Khanh Nguyen, Duy and Ponce-Perez, R. and Guerrero-Sanchez, J. and Hoat, D. M.}, doi = {10.1088/1361-648X/ad05fa}, journal-iso = {J PHYS CONDENS MAT}, journal = {JOURNAL OF PHYSICS-CONDENSED MATTER}, volume = {36}, unique-id = {34306809}, issn = {0953-8984}, abstract = {In this work, the effects of hydrogen (H) and oxygen (O) adsorption on the electronic and magnetic properties of graphene-like boron arsenide (BAs) monolayer are investigated using first-principles calculations. Pristine monolayer is a non-magnetic two-dimensional (2D) material, exhibiting direct gap semiconductor character with band gap of 0.75 (1.18) eV as calculated by generalized gradient approximation with Perdew-Burke-Ernzerhof (HSE06) functional. Four high-symmetry adsorption sites are considered, including on-top of B atom ( TB ), on-top of As atom ( TAs ), on-top of hollow site ( TH ), and on-top of bridge site ( Tbridge ). Using the criterion of adsorption energy, it is found that TB and Tbridge sites are favorable adsorption sites for H and O adatom, respectively. The analysis of electronic interactions indicate the charge transfer from host BAs monolayer to both adatoms. H adsorption conducts to the emergence of magnetic semiconductor nature in BAs monolayer with a total magnetic moment of 1.00 mu B . Herein, the magnetism is originated mainly from H adatom and its neighbor As atoms. In contrast, the non-magnetic nature of BAs monolayer is preserved upon absorbing O atoms. In this case, the energy gap exhibits a slight reduction of 4%. Further, the effects of adatom coverage are also analyzed. The presented results suggest an effective modification of ground state electronic properties, as well as induction of new feature-rich properties to make new multifunctional 2D materials from non-magnetic BAs monolayer.}, keywords = {magnetic properties; CHEMICAL FUNCTIONALIZATION; First-principles; Electronic properties; bas monolayer}, year = {2024}, eissn = {1361-648X} }