TY - JOUR
AU - Dey, Urmimala
AU - Senn, Mark S.
AU - Bristowe, Nicholas C.
TI - First-principles investigation of the magnetoelectric properties of Ba7Mn4O15
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 9
PG - 11
SN - 0953-8984
DO - 10.1088/1361-648X/ad0d27
UR - https://m2.mtmt.hu/api/publication/34608421
ID - 34608421
AB - 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.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Ghosh, A.K.
AU - Nag, T.
AU - Saha, A.
TI - Generation of higher-order topological insulators using periodic driving
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 9
SN - 0953-8984
DO - 10.1088/1361-648X/ad0e2d
UR - https://m2.mtmt.hu/api/publication/34491605
ID - 34491605
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Lyons, John L.
AU - Janotti, Anderson
TI - A p-type dopable ultrawide-bandgap oxide
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 8
PG - 7
SN - 0953-8984
DO - 10.1088/1361-648X/ad0a11
UR - https://m2.mtmt.hu/api/publication/34632317
ID - 34632317
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Zhang, L.-L.
AU - Luo, J.
AU - Liu, B.
AU - Yang, J.
AU - Cai, M.-Q.
TI - Effect of substituting on the transition dipole moment of the double perovskite Cs2AgInCl6
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 7
SN - 0953-8984
DO - 10.1088/1361-648X/ad0917
UR - https://m2.mtmt.hu/api/publication/34484024
ID - 34484024
N1 - Hunan Provincial Key Laboratory of High-Energy Scale Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China
Hunan Key Laboratory for Super-microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Hunan, Changsha, 410083, China
Export Date: 8 January 2024
CODEN: JCOME
Correspondence Address: Cai, M.-Q.; Hunan Provincial Key Laboratory of High-Energy Scale Physics, China; email: mqcai@hnu.edu.cn
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Zosiamliana, R.
AU - Kima, Lalrin
AU - Mawia, Zodin
AU - Zuala, Lalhriat
AU - Abdurakhmanov, G.
AU - Rai, D. P.
TI - First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 6
PG - 14
SN - 0953-8984
DO - 10.1088/1361-648X/ad0676
UR - https://m2.mtmt.hu/api/publication/34651955
ID - 34651955
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Si, Liang
AU - Wallerberger, Markus
AU - Smolyanyuk, Andriy
AU - di Cataldo, Simone
AU - Tomczak, Jan M.
AU - Held, Karsten
TI - Pb10-x Cu x (PO4)6O: a Mott or charge transfer insulator in need of further doping for (super)conductivity
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 6
PG - 11
SN - 0953-8984
DO - 10.1088/1361-648X/ad0673
UR - https://m2.mtmt.hu/api/publication/34608745
ID - 34608745
AB - 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.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Li, B.
AU - Bai, H.
AU - Yu, Z.
AU - Li, Y.
AU - Kwok, C.T.
AU - Feng, W.
AU - Wang, S.
AU - Ng, K.W.
TI - Electronic and magnetic properties of layered M3Si2Te6 (M = alkaline earth and transition metals)
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 6
SN - 0953-8984
DO - 10.1088/1361-648X/ad0190
UR - https://m2.mtmt.hu/api/publication/34415746
ID - 34415746
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Kar, S.
TI - Edge state behavior in a Su-Schrieffer-Heeger like model with periodically modulated hopping
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 6
PG - 9
SN - 0953-8984
DO - 10.1088/1361-648X/ad0766
UR - https://m2.mtmt.hu/api/publication/34401534
ID - 34401534
N1 - Export Date: 28 March 2024
CODEN: JCOME
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Mouna, Sarah Chaba
AU - Radjai, Missoum
AU - Rahman, Md. Atikur
AU - Bouhemadou, Abdelmadjid
AU - Abdullah, Djamel
AU - Houatis, Djamel
AU - Allali, Djamel
AU - Essaoud, Saber Saad
AU - Allaf, Hatem
TI - Physical properties of Be-based fluoroperovskite compounds XBeF3 (X = K, Rb): a first-principles study
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 5
PG - 25
SN - 0953-8984
DO - 10.1088/1361-648X/ad05f9
UR - https://m2.mtmt.hu/api/publication/34608732
ID - 34608732
AB - 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.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Khanh Nguyen, Duy
AU - Ponce-Perez, R.
AU - Guerrero-Sanchez, J.
AU - Hoat, D. M.
TI - Surface functionalization of graphene-like boron arsenide monolayer: a first-principles study
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
J2 - J PHYS CONDENS MAT
VL - 36
PY - 2024
IS - 5
PG - 8
SN - 0953-8984
DO - 10.1088/1361-648X/ad05fa
UR - https://m2.mtmt.hu/api/publication/34306809
ID - 34306809
AB - 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.
LA - English
DB - MTMT
ER -