S. Khare

发表

Aluminum nanoscale order in amorphous Al92Sm8 measured by fluctuation electron microscopy

Xiaoming Mao, P. Voyles, J. Perepezko, 2005 .

Quantifying nanoscale order in amorphous materials: simulating fluctuation electron microscopy of amorphous silicon

J. Abelson, P. Voyles, S. Khare, 2007 .

Two-dimensional island dynamics: Role of step energy anisotropy

S. Kodambaka, I. Petrov, J. Greene, 2006 .

First principles investigation into the phase stability and enhanced hardness of TiN-ScN and TiN-YN alloys

D. Gall, S. Khare, V. Adhikari, 2019, Thin Solid Films.

Transparency enhancement for SrVO 3 by SrTiO 3 mixing : A first-principles study

N. Podraza, P. Sarin, S. Khare, 2017 .

First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN–ZrN, TiN–HfN and ZrN–HfN

D. Gall, B. Burton, S. Khare, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Unified view of step-edge kinetics and fluctuations

T. Einstein, S. Khare, 1998 .

Structural Stabilization and Piezoelectric Enhancement in Epitaxial (Ti1−xMgx)0.25Al0.75N(0001) Layers

Baiwei Wang, D. Gall, P. Hopkins, 2020, Advanced Functional Materials.

Enhancement of band gap of ZnO nanocrystalline films at a faster rate using Sr dopant

Nishant Kumar, K. Misra, A. Srivastava, 2014, Electronic Materials Letters.

Effects of short-range order on phase equilibria and opto-electronic properties of ternary alloy ZnxCd1-xTe

R. Ellingson, S. Khare, B. B. Dumre, 2022, Solar Energy Materials and Solar Cells.

Prediction of super hardness in transition metal hexa-nitrides from density functional theory computations

D. Gall, S. Khare, B. B. Dumre, 2022, Materialia.

Breaking of general rotational symmetries by multidimensional classical ratchets.

S. Khare, A. Ghosh, 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

Investigation of hardness in transition metal hexa-nitrides in cubic structure: A first-principles study

D. Gall, S. Khare, B. B. Dumre, 2022, Journal of Physics and Chemistry of Solids.

Properties of AgBiI4 using high through-put DFT and machine learning methods

B. Tuttle, S. Khare, V. Barone, 2022, Journal of Applied Physics.

Super hard cubic phases of period VI transition metal nitrides: First principles investigation

S. Marsillac, S. V. Patil, S. Khare, 2008 .

Trends in opto-electronic properties of MgxZn1-xSnN2 using first principles methods

R. Ellingson, S. Khare, R. Nelson, 2022, Materials Chemistry and Physics.

Enhancement of hydrogen gas sensing of nanocrystalline nickel oxide by pulsed-laser irradiation.

A. Jayatissa, S. Khare, A. Soleimanpour, 2012, ACS applied materials & interfaces.

Optoelectronic and mechanical properties of the orthogonal and tetragonal Cu2CdGe(SxSe1−x)4 semiconducting system via first principles methods

B. Tuttle, S. Khare, B. B. Dumre, 2022, Journal of Applied Physics.

Energies of steps, kinks, and defects on Ag?100? and Ag?111? using the embedded atom method, and some consequences

T. Einstein, S. Khare, P. Rous, 1993 .

Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon: comparison of theory and experiment.

A. Rockett, R. Nuzzo, A. Frenkel, 2006, Journal of the American Chemical Society.

Nucleation and growth kinetics of spiral steps on TiN(111): An in situ low-energy electron microscopy study

S. Kodambaka, I. Petrov, J. Bareño, 2005 .

Growth and mechanical properties of epitaxial NbN(001) films on MgO(001)

D. Gall, W. Zheng, C. Mulligan, 2016 .

Epitaxial NbCxN1−x(001) layers: Growth, mechanical properties, and electrical resistivity

D. Gall, W. Zheng, C. Mulligan, 2015 .

Dislocation-driven surface dynamics on solids

S. Kodambaka, I. Petrov, K. Ohmori, 2004, Nature.

High-pressure studies of Bi2S3.

Xiuquan Zhou, D. Ikuta, S. Khare, 2014, The journal of physical chemistry. A.

First-principles phase diagram calculations for the carbonate quasibinary systems CaCO3-ZnCO3, CdCO3-ZnCO3, CaCO3-CdCO3 and MgCO3-ZnCO3

B. Burton, S. Khare, P. Sarin, 2016 .

Enhancement in UV emission and band gap by Fe doping in ZnO thin films

Nishant Kumar, S. Khare, A. Srivastava, 2014 .

Bandgap and strain engineering in epitaxial rocksalt structure (Ti0.5Mg0.5)1−xAlxN(001) semiconductors

Baiwei Wang, D. Gall, S. Khare, 2020 .

Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides

D. Gall, S. Khare, K. Balasubramanian, 2018, Acta Materialia.

Study of B1 (NaCl-type) to B2 (CsCl-type) pressure-induced structural phase transition in BaS, BaSe and BaTe using ab initio computations

J. L. Roehl, Xiuquan Zhou, S. Khare, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Pressure-induced transition in the multiferroic CoC r 2 O 4 spinel

A. Loidl, V. Tsurkan, D. Popov, 2015 .

Mechanical stability of possible structures of PtN investigated using first-principles calculations

Suneel Kodambaka, Blair R. Tuttle, S. Kodambaka, 2006 .

Stability, and electronic and optical properties of ternary nitride phases of MgSnN2: A first-principles study

D. Gall, S. Khare, B. B. Dumre, 2021 .

Optical and transport measurement and first-principles determination of the ScN band gap

D. Gall, S. Khare, P. Zheng, 2015 .

Absolute TiN(111) step energies from analysis of anisotropic island shape fluctuations.

S. Kodambaka, I. Petrov, D. D. Johnson, 2002, Physical review letters.

Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides

D. Gall, J. Amar, S. Khare, 2022, Journal of Alloys and Compounds.

Epitaxial TiCx(001) layers: Phase formation and physical properties vs C-to-Ti ratio

Jian Shi, D. Gall, C. Mulligan, 2022 .

Unconventional superconductivity in 3d rocksalt transition metal carbides

D. Gall, J. Amar, S. Khare, 2019, Journal of Materials Chemistry C.

Dynamics of step doubling: simulations for a simple model and comparison with experiment

N. Bartelt, T. Einstein, S. Khare, 1995 .

Energetics of steps and kinks on Ag and Pt using equivalent crystal theory (ECT)

T. Einstein, S. Khare, 1994 .

First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

D. Gall, Xiuquan Zhou, S. Khare, 2014 .

Orientation-dependent mobilities from analyses of two-dimensional TiN(111) island decay kinetics

S. Kodambaka, I. Petrov, J. Bareño, 2006 .

Size-dependent detachment-limited decay kinetics of two-dimensional TiN islands on TiN(111).

A. Rockett, S. Kodambaka, I. Petrov, 2002, Physical review letters.

Energetics of point defects in rocksalt structure transition metal nitrides: Thermodynamic reasons for deviations from stoichiometry

D. Gall, S. Khare, K. Balasubramanian, 2018, Acta Materialia.

Diffusion of Te vacancy and interstitials of Te, Cl, O, S, P and Sb in CdTe: A density functional theory study

J. L. Roehl, S. Khare, 2014 .

Diffusion in CdS of Cd and S vacancies and Cu, Cd, Cl, S and Te interstitials studied with first-principles computations

J. L. Roehl, S. Khare, Z. Liu, 2014 .

Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

D. Gall, Xiuquan Zhou, S. Khare, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Absolute orientation-dependent TiN(0 0 1) step energies from two-dimensional equilibrium island shape and coarsening measurements on epitaxial TiN(0 0 1) layers

S. Kodambaka, I. Petrov, A. Vailionis, 2002 .

Determination of absolute orientation-dependent TiN(001) and TiN(111) step energies

S. Kodambaka, I. Petrov, A. Vailionis, 2004 .

Absolute orientation-dependent anisotropic TiN(111) island step energies and stiffnesses from shape fluctuation analyses

S. Kodambaka, I. Petrov, J. Greene, 2003 .

Determining absolute orientation-dependent step energies: a general theory for the Wulff-construction and for anisotropic two-dimensional island shape fluctuations

S. Kodambaka, I. Petrov, J. Greene, 2003 .

Metal-insulator transitions in epitaxial rocksalt-structure Cr1−x/2N1−xOx (001)

D. Gall, Mary E. McGahay, S. Khare, 2020 .

First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure

D. Gall, P. Sarin, S. Khare, 2018, Journal of Physics and Chemistry of Solids.

Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations

D. Gall, S. Khare, B. B. Dumre, 2023, Computational Materials Science.

Interrelationship of bonding strength with structural stability of ternary oxide phases of MgSnO3: A first-principles study

S. Khare, B. B. Dumre, 2022, Physica B: Condensed Matter.

An ab initio computational study of pure Zn3N2 and its native point defects and dopants Cu, Ag and Au

J. L. Roehl, D. Georgiev, A. Jayatissa, 2014 .

Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study

D. Gall, Xiuquan Zhou, S. Khare, 2014 .

computational study of pure Zn 3 N 2 and its native point defects and dopants Cu , Ag and Au

J. L. Roehl, D. Georgiev, A. Jayatissa, 2014 .

Step free energies, surface stress, and adsorbate interactions for Cl-Si(100) at 700 K

C. Aldao, J. H. Weaver, S. Khare, 2003 .

Transparency enhancement for SrVO3 by SrTiO3 mixing: A first-principles study

N. Podraza, P. Sarin, S. Khare, 2018 .

Pressure-induced phase transitions in the CdCr2Se4 spinel

A. Loidl, V. Tsurkan, P. Sarin, 2016 .

Structural transition in the magnetoelectric ZnC r 2 S e 4 spinel under pressure

A. Loidl, V. Tsurkan, D. Popov, 2016 .

Thermal equation of state of silicon carbide

S. Collins, Liping Wang, Yusheng Zhao, 2016 .

Cubic β-WNx layers: Growth and properties vs N-to-W ratio

Liping Huang, D. Gall, C. Mulligan, 2016 .

Cubic β-WN x layers : growth and properties vs N-toW ratio

Liping Huang, D. Gall, C. Mulligan, 2016 .

Electronic and optical properties of vanadium oxides from first principles

N. Podraza, P. Sarin, S. Khare, 2018 .

Universal link of magnetic exchange and structural behavior under pressure in chromium spinels

A. Loidl, V. Tsurkan, P. Sarin, 2018, Physical Review B.

Diffusion of a Ga adatom on the GaAs(001)‐c(4 × 4)‐heterodimer surface: A first principles study

J. L. Roehl, R. Phaneuf, S. Khare, 2012 .

Structural, energetic and elastic properties of Cu2ZnSn(SxSe1−x)4 (x = 1, 0.75, 0.5, 0.25, 0) alloys from first-principles computations

J. L. Roehl, S. Khare, S. Gangam, 2014 .

Energetics and bias-dependent scanning tunneling microscopy images of Si ad-dimers on Ge(001)

R. Kulkarni, D. Stroud, J. Wilkins, 1999 .

Effect of structure, surface passivation, and doping on the electronic properties of Ge nanowires: A first-principles study

S. V. Patil, S. Khare, V. Gade, 2007 .

Fluctuations of Step Edges: Revelations About Atomic Processes Underlying Surface Mass Transport

T. Einstein, S. Khare, O. Pierre-Louis, 1998 .

Step Fluctuations: From Equilibrium Analysis to Step Unbunching and Cluster Diffusion in a Unified Picture

T. Einstein, S. Khare, 2002 .

Evidence from atomistic simulations of fluctuation electron microscopy for preferred local orientations in amorphous silicon

J. Abelson, P. Voyles, S. Nakhmanson, 2004 .

Structural and electronic properties of β-In2X3 (X = O, S, Se, Te) using ab initio calculations

S. Marsillac, S. Khare, V. Gade, 2011 .

Imminence of peak in US coal production and overestimation of reserves

Nathan G. F. Reaver, S. Khare, N. Reaver, 2014 .

Improved optoelectronic properties in CdSexTe1−x through controlled composition and short-range order

D. Gall, S. Khare, V. Adhikari, 2019 .

Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides

D. Gall, S. Khare, Z.T.Y. Liu, 2014 .

Prediction of dopant ionization energies in silicon: The importance of strain

A. Rockett, B. Tuttle, Duane D. Johnson, 2003 .

Diffusion of Cd vacancy and interstitials of Cd, Cu, Ag, Au and Mo in CdTe: A first principles investigation

J. L. Roehl, S. Khare, 2014 .

Vacancy-induced mechanical stabilization of cubic tungsten nitride

D. Gall, S. Khare, K. Balasubramanian, 2016 .

Dynamical stabilization in delafossite nitrides for solar energy conversion

D. Gall, S. Khare, O. Hellman, 2018 .

Blue-light luminescence enhancement and increased band gap from calcium-doped zinc oxide nanoparticle films

Nishant Kumar, K. Misra, S. Khare, 2014 .

Epitaxial TiC x ( 001 ) layers : phase formation and physical properties vs C-toTi ratio

D. Gall, C. Mulligan, S. Khare, 2022 .

Epitaxial growth of cubic WC (001) on MgO(001)

Baiwei Wang, D. Gall, C. Mulligan, 2021 .

Brownian motion and shape fluctuations of single-layer adatom and vacancy clusters on surfaces: Theory and simulations.

T. Einstein, Khare, Einstein, 1996, Physical review. B, Condensed matter.

Diffusion of monolayer adatom and vacancy clusters: Langevin analysis and Monte Carlo simulations of their Brownian motion.

N. Bartelt, T. Einstein, Bartelt, 1995, Physical review letters.

First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

D. Gall, Xiuquan Zhou, S. Khare, 2014 .

Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC

K. C. Masiulaniec, S. Khare, J. A. Warner, 2006 .

Prediction of improved magnetization and stability in Fe16N2 through alloying

D. Gall, P. Sarin, M. Willard, 2019, Journal of Applied Physics.

First-principles phase diagram calculations for the carbonate quasibinary systems CaCO(sub3)-ZnCO(sub3), CdCO(sub3)-ZnCO(Sub3), CaCO(sub3)-CdCO(sub3) and MgCO(Sub3)-ZnCO(sub3) | NIST

B. Burton, P. Sarin, S. Khare, 2016 .