14.2k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
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- Tata Institute of Fundamental ResearchIN1.7k papers
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35 papers · 2 filters
Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction
Maximilian Amsler, Logan Ward, Vinay I. Hegde +3
We report the computational investigation of a series of ternary XYZ and XYZ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compos…
First-Principles Study of Localised and Delocalised Electronic States in Crystallographic Shear Phases of Niobium Oxide
Can P. Koçer, Kent J. Griffith, Clare P. Grey +1
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as we…
Rethinking Interphase Representations for Modeling Viscoelastic Properties for Polymer Nanocomposites
Xiaolin Li, Min Zhang, Yixing Wang +4
Numerical modeling of viscoelastic properties is critical to developing the structure-property relationship of polymer nanocomposites. While it is recognized that the altered polym…
Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
Thomas A. Mellan, Alex Aziz, Yi Xia +2
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our p…
Magnetodielectric effects at quantum critical fields in cobalt-containing garnets
Abbey J. Neer, Veronika A. Fischer, Michelle Zheng +6
Here we present a comparative study of the magnetic and crystal chemical properties of two Co2+ containing garnets, NaCa2Co2V3O12 and CaY2Co2Ge3O12. Both phases exhibit the onset o…
Phonon-pump electronic-probe study of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices
Peijun Guo, Arun Mannodi-Kanakkithodi, Jue Gong +10
Organic-inorganic hybrid perovskites such as methylammonium lead iodide (CH3NH3PbI3) are game-changing semiconductors for solar cells and light-emitting devices owing to their exce…
Remarkable thermoelectric performance in BaPdS via pudding-mold band structure and ultralow lattice thermal conductivity
Eric B. Isaacs, Chris Wolverton
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal…
Morphological, nanostructural, and compositional evolution during phase separation of a model Ni-Al-Mo superalloy: Atom-probe tomographic experiments and lattice-kinetic Monte Carlo simulations
Yiyou Tu, Zugang Mao, Ronald D. Noebe +1
The details of phase separation of a Ni-6.5Al-9.9Mo aged at 978 K for aging times ranging from 0.125 to 1024 h are investigated by atom-probe tomography and lattice-kinetic Monte C…
Linear and nonlinear optical probe of the ferroelectric-like phase transition in a polar metal, LiOsO3
Haricharan Padmanabhan, Yoonsang Park, Danilo Puggioni +7
LiOsO3 is one of the first materials identified in a recent literature as a 'polar metal', a class of materials that are simultaneously noncentrosymmetric and metallic. In this wor…
Dendritic Oxide Growth in Zero-Valent Iron Nanofilms Revealed by Atom Probe Tomography
Mavis D. Boamah, Dieter Isheim, Franz M. Geiger
Atom probe tomography (APT) analysis of chemically pure nanofilms of zero-valent iron (Fe(0), or ZVI) and their thermal oxide nano-overlayers reveals the presence of dendritic iron…
The Phase Stability Network of all Inorganic Materials
Vinay I. Hegde, Muratahan Aykol, Scott Kirklin +1
One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and i…
A Correlative Four-Dimensional Study of Phase Separation at the Subnanoscale to Nanoscale of a Ni-Al Alloy
Elizaveta Y. Plotnikov, Zugang Mao, Sung-Il Baik +6
The temporal evolution of ordered gamma prime (L12)-precipitates precipitating in a disordered gamma(f.c.c.) matrix is studied in extensive detail for a Ni-12.5 Al at.% alloy aged…
Giant anomalous Nernst effect and quantum-critical scaling in a ferromagnetic semimetal
Akito Sakai, Yo Pierre Mizuta, Agustinus Agung Nugroho +9
In metallic ferromagnets, the Berry curvature of underlying quasiparticles can cause an electric voltage perpendicular to both magnetization and an applied temperature gradient, a…
Atomic scale analysis of Nb3Sn on Nb prepared by a vapor-diffusion process for superconducting radiofrequency cavity applications
Jaeyel Lee, Sam Posen, Zugang Mao +5
We report an atomic-scale analysis of the microstructure of Nb3Sn coating on Nb prepared by vapor diffusion process for superconducting radiofrequency (SRF) cavity application usin…
In-Plane Mechanical Properties of Ultrathin 2D Hybrid Organic-Inorganic Perovskites
Qing Tu, Ioannis Spanopoulos, Poya Yasaei +4
Two-dimensional (2D) hybrid organic-inorganic perovskites (HOIPs) are new members of the 2D materials family with wide tunability, highly dynamic structural features and excellent…
Network analysis of synthesizable materials discovery
Muratahan Aykol, Vinay I. Hegde, Linda Hung +4
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that de…
Mechanisms of Ultrafast Charge Separation in a PTB7/Monolayer MoS2 van der Waals Heterojunction
Chengmei Zhong, Vinod K. Sangwan, Chen Wang +3
Mixed-dimensional van der Waals heterojunctions comprising polymer and twodimensional (2D) semiconductors have many characteristics of an ideal charge separation interface for opto…
Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
Jiangang He, Yi Xia, S. Shahab Naghavi +2
Improving the figure of merit of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the po…
A Transfer Learning Approach for Microstructure Reconstruction and Structure-property Predictions
Xiaolin Li, Yichi Zhang, He Zhao +3
Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems.…
Emphanitic anharmonicity in PbSe at high temperature and the anomalous electronic properties in the PbQ (Q=S, Se, Te) system
Runze Yu, Emil S. Bozin, Milinda Abeykoon +5
The temperature dependence of the local structure of PbSe has been investigated using pair distribution function (PDF) analysis of x-ray and neutron powder diffraction data and den…
Microstructural Materials Design via Deep Adversarial Learning Methodology
Zijiang Yang, Xiaolin Li, L. Catherine Brinson +3
Identifying the key microstructure representations is crucial for Computational Materials Design (CMD). However, existing microstructure characterization and reconstruction (MCR) t…
Influence of Geochemistry on Toughening Behavior of Organic-Rich Shale
Ange-Therese Akono, Pooyan Kabir
Our research objective is to understand the influence of geochemistry on the fracture behavior of organic-rich shale at multiple length-scales. Despite an increasing focus on the f…
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs, Chris Wolverton
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generaliz…
PdSe Monolayer: A Promising Two Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
S. Shahab Naghavi, Jiangang He, Yi Xia +1
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalc…