519 citations · 835 across the 11 of their papers we have counts for
11 papers
Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites
Vu Ngoc Tuoc, Nga T. T. Nguyen, Vinit Sharma +1
We develop a probabilistic machine learning model and use it to screen for new hybrid organic-inorganic perovskites (HOIPs) with targeted electronic band gap. The data set used for…
A Subspace-based Approach for Dimensionality Reduction and Important Variable Selection
Di Bo, Hoon Hwangbo, Vinit Sharma +2
An analysis of high-dimensional data can offer a detailed description of a system but is often challenged by the curse of dimensionality. General dimensionality reduction technique…
Predicting phase preferences of two-dimensional transition metal dichalcogenides using machine learning
Pankaj Kumar, Vinit Sharma, Sharmila Shirodkar +1
Two-dimensional transition metal dichalcogenides (TMDs) can adopt one of several possible structures, with the most common being the trigonal prismatic and octahedral symmetry phas…
Investigating phase transitions from local crystallographic analysis based on machine learning of atomic environments
Rama K. Vasudevan, Maxim Ziatdinov, Lukas Vlcek +8
Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties an…
High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma +3
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoe…
Dopant-mediated structural and magnetic properties of TbMnO3
Vinit Sharma, A. McDannald, M. Staruch +2
Structural and magnetic properties of the doped terbium manganites (Tb,A)MnO3 (A = Gd, Dy and Ho) have been investigated using first-principles calculations and further confirmed b…
Controlling Electronic Structure Through Epitaxial Strain in ZnSe/ZnTe Nano-heterostructures
Satyesh Kumar Yadav, Vinit Sharma, Rampi Ramprasad
Using first-principles computations, we study the effect of epitaxial strains on electronic structure variations across ZnSe/ZnTe nano-heterostructures. Epitaxial strains of variou…
Magnetism of Ta Dichalcogenide Monolayers Tuned by Strain and Hydrogenation
Priyanka Manchanda, Vinit Sharma, Hongbin Yu +2
The effects of strain and hydrogenation on the electronic and magnetic properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, Te) are investigated using density-fun…
Exploring PtSO and PdSO phases: an evolutionary algorithm based investigation
Hom Sharma, Vinit Sharma, Tran Doan Huan
Metal sulfate formation is one of the major challenges to the emissions aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO, no experiment…
Pathways Towards Ferroelectricity in Hafnia
Tran Doan Huan, Vinit Sharma, George A. Rossetti +1
The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO) as an example. Low free…
Predicting Polymeric Crystal Structures by Evolutionary Algorithms
Qiang Zhu, Vinit Sharma, Artem R Oganov +1
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend…