441 citations · 5.2k across the 83 of their papers we have counts for
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Intra-atomic Hund's exchange interaction determines spin states and energetics of Li-rich layered sulfides for battery applications
Jae-Hoon Sim, D. D. Sarma, Jean-Marie Tarascon +1
Motivated by experimental suggestions of anionic redox processes helping to design higher energy lithium ion-battery cathode materials, we investigate this effect using first-princ…
Doping induced site-selective Mott insulating phase in LaFeO
S. Jana, S. K. Panda, D. Phuyal +17
Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrie…
Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3
We study the optical properties of the Ruddlesden-Popper series of iridates SrIrO (=1, 2 and ) by solving the Bethe-Salpeter equation (BSE), where t…
Higgs-Axion interplay and anomalous magnetic phase diagram in TlCuCl
Gaurav Kumar Gupta, Kapildeb Dolui, Abhinav Kumar +2
What is so unique in TlCuCl3 which drives so many unique magnetic features in this compound? To study these properties, here we employ a combination of ab-initio band structure, ti…
The driving force for charge ordering in rare earth nickelates
Basudeb Mandal, Sagar Sarkar, Shishir Kumar Pandey +4
We show that charge ordering (more precisely, two-sublattice bond disproportionation) in the rare earth nickelate perovskites is intimately related to a negative charge transfer en…
Physics of ultrathin films and heterostructures of rare earth nickelates
S. Middey, J. Chakhalian, P. Mahadevan +3
The electronic structure of transition metal oxides featuring correlated electrons can be rationalized within the Zaanen-Sawatzky-Allen framework. Following a brief description of…
Electron and hole doping in the relativistic Mott insulator SrIrO: a first-principles study using band unfolding technique
Peitao Liu, Michele Reticcioli, Bongjae Kim +5
We study the effects of dilute La and Rh doping on the electronic structure of the relativistic Mott insulator SrIrO using fully relativistic and magnetically non-collinear…
Spin-orbital liquid state assisted by singlet-triplet excitation in ground state of BaZnIrO
Abhishek Nag, Srimanta Middey, Sayantika Bhowal +17
Strong spin-orbit coupling (SOC) effects of heavy -orbital elements have long been neglected in describing the ground states of their compounds thereby overlooking a variety of…
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site…
A high Neel temperature 5 oxide: NaOsO
S. Middey, Saikat Debnath, Priya Mahadevan +1
The origin of a high Neel temperature in a 5 oxide, NaOsO, has been analyzed within the mean-field limit of a multiband Hubbard model and compared with the analogous 4 ox…
Re-entrant superspin glass phase in LaCaMnO ferromagnetic insulator
P. Anil Kumar, R. Mathieu, P. Nordblad +4
We report results of magnetization and ac susceptibility measurements down to very low fields on a single crystal of the perovskite manganite, LaCaMnO. This c…
Observation of magnetically hard grain boundaries in double-perovskite SrFeMoO
Y. Takahashi, V. K. Verma, G. Shibata +12
Unusual low temperature magneto-resistance (MR) of ferromagnetic SrFeMoO polycrystals has been attributed to magnetically hard grain boundaries which act as spin valves…
Mechanism for the high Neel temperature in SrTcO_3
S. Middey, Ashis Kumar Nandy, Priya Mahadevan +1
The microscopic origin of the high Neel temperature (T_N) observed experimentally in SrTcO_3 has been examined using a combination of ab-initio electronic structure calculations an…
Pressure and alloying effects on the metal to insulator transition in NiS{2-x}Se{x} studied by infrared spectroscopy
A. Perucchi, C. Marini, M. Valentini +11
The metal to insulator transition in the charge transfer NiS{2-x}Se{x} compound has been investigated through infrared reflectivity. Measurements performed by applying pressure to…
Unusual doping and temperature dependence of photoemission spectra from manganites
Prabuddha Sanyal, Subhra Sen Gupta, Nandan Pakhira +3
A recent, major, puzzle in the core-level photoemission spectra of doped manganites is the observation of a 1-2 eV wide shoulder with intensity varying with temperature T as the sq…
Electron-spectroscopic investigation of metal-insulator transition in Sr2Ru1-xTixO4 (x=0.0-0.6)
Sugata Ray, D. D. Sarma, R. Vijayaraghavan
We investigate the nature and origin of the metal-insulator transition in Sr2Ru1-xTixO4 as a function of increasing Ti content (x). Employing detailed core, valence, and conduction…
Understanding the bulk electronic structure of Ca1-xSrxVO3
Kalobaran Maiti, U. Manju, Sugata Ray +4
We investigate the electronic structure of Ca1-xSrxVO3 using careful state-of-the-art experiments and calculations. Photoemission spectra using synchrotron radiation reveal a hithe…
Strong correlation effects of the Re 5 electrons on the metal-insulator transition in CaFeReO
H. Iwasawa, T. Saitoh, Y. Yamashita +5
We have investigated the electronic structure of polycrystalline CaFeReO using photoemission spectroscopy and band-structure calculations within the local-density approxima…
On the origin of magnetoresistance in SrFeMoO
D. D. Sarma, Sugata Ray, K. Tanaka +1
We report detailed magnetization () and magnetoresistance () studies on a series of SrFeMoO samples with independent control on anti-site defect and grain boundary d…
Metal-insulator Crossover Behavior at the Surface of NiS_2
D. D. Sarma, S. R. Krishnakumar, E. Weschke +8
We have performed a detailed high-resolution electron spectroscopic investigation of NiS and related Se-substituted compounds NiSSe, which are known to be gapped in…
Structural and doping effects in the half-metallic double perovskite CrWO
J. B. Philipp, P. Majewski, L. Alff +9
he structural, transport, magnetic and optical properties of the double perovskite CrWO with have been studied. By varying the alkaline earth ion on…
Exploring the high pressure phase diagram of LaCaMnO
A. Sani, C. Meneghini, S. Mobilio +3
The structure of LaCaMnO solid solutions (x=0, 0.25, 0.50, 0.67, 1) under high pressure (up to 40-45 GPa) has been investigated by synchrotron X-ray powder diff…
In situ photoemission study of the room-temperature ferromagnet ZnGeP_2:Mn
Y. Ishida, D. D. Sarma, K. Okazaki +7
The chemical states of the ZnGeP:Mn interface, which shows ferromagnetism above room-temperature, has been studied by photoemission spectroscopy. Mn deposition on the ZnGeP$_…
Novel aspects and strong correlation in the electronic structure of SrFeMoO
Sugata Ray, Priya Mahadevan, Ashwani Kumar +5
We investigate the electronic structure of SrFeMoO combining photoemission spectroscopy with a wide range of photon energies and electronic structure calculations based on…