Our research is in computational electronic theory of solids. Usually we use so-called first-principles techniques which are based in one way or another on the solution of the quantum-mechanical Schroedinger equation for the given material or nanostructure. The solutions may be used to calculate various measurable properties such as the atomic structure, magnetization, electric resistance or resistivity, response to external fields, spectroscopic properties, etc. Because the general equations are unsolvable, physical insight and clever approximations are always needed to make the calculations manageable. Many different techniques are available, and new ones are constantly being developed. Our work includes both application of appropriate methods to problems of fundamental and practical interest and development of new computational techniques.

Much of our research is related to "spintronic" applications, i. e. those dealing with existing or potential electronic devices whose operation depends on the manipulation of the electron spin (rather than charge used in traditional semiconductor electronics). Examples include magnetic tunnel junctions which are used as miniature field sensors in hard-drive read heads and as non-volatile random-access memory bits in specialized microchips, magnetoelectric heterostructures that can potentially enable fast, non-volatile, and low-power "magnetoelectric memory," or devices based on injection, manipulation, and detection of spin-polarized currents in semiconductors, which may potentially lead to a new generation of more efficient devices for computers. Our research, in particular, helps understand the properties of materials, as well as those of their surfaces or interfaces, which may be useful for such devices.

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2018

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First-Principles Calculation of the Spin-Orbit Torques in a Co/Pt Bilayer, K. D. Belashchenko, Alexey A. Kovalev, and M. van Schilfgaarde

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Origin of Spin Reorientation Transitions in Antiferromagnetic MnPt-Based Alloys, P.-H. Chang, I. A. Zhuravlev, and K. D. Belashchenko

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Perpendicular magnetic anisotropy in bulk and thin-film CuMnAs for antiferromagnetic memory applications, Ivan A. Zhuravlev, Anil Adhikari, and K. D. Belashchenko

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Probing Tunneling Spin Injection into Graphene via Bias Dependence, Tiancong Zhu, Simranjeet Singh, Jyoti Katoch, Hua Wen, Kirill Belashchenko, Igor Zutic, and Roland K. Kawakami

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Proximitized Materials, Igor Žutić, Alex Matos-Abiague, Benedikt Scharf, Hanan Dery, and Kirill Belashchenko

2017

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The magnetic, electrical and structural properties of copper-permalloy alloys, Makram A. Qader, A. Vishina, Lei Yu, Cougar Garcia, Rakesh K. Singh, Nicholas D. Rizzo, Mengchu Huang, Ralph Chamberlin, Kirill Belashchenko, Mark van Schilfgaarde, and N. Newman

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Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P-based alloys, I. A. Zhuravlev, V. P. Antropov, A. Vishina, M. van Schilfgaarde, and Kirill D. Belashchenko

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Phase Stability, Ordering Tendencies, and Magnetism in Single-Phase fcc Au-Fe Nanoalloys, I. A. Zhuravlev, S. V. Barabash, J. M. An, and K. D. Belashchenko

2016

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Magnetoelectric domain wall dynamics and its implications for magnetoelectric memory, Kirill D. Belashchenko, Oleg Tchernyshyov, Alexey Kovalev, and Oleg A. Tretiakov

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Theory of Spin Loss at Metallic Interfaces, Kirill Belashchenko, Alexey Kovalev, and Mark van Schilfgaarde

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Stability of skyrmion lattices and symmetries of quasi-two-dimensional chiral magnets, Utkan Güngördü, Rabindra Nepal, Oleg A. Tretiakov, Kirill D. Belashchenko, and Alexey Kovalev

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Effective gating and tunable magnetic proximity effects in two-dimensional heterostructures, Predrag Lazic, Kirill Belashchenko, and Igor Zutic

2015

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Origin of the spin reorientation transitions in (Fe1–xCox)2B alloys, Kirill D. Belashchenko, Liqin Ke, Markus Dane, Lorin X. Benedict, Tej Nath Lamichhane, Valentin Taufour, Anton Jesche, Sergey L. Bud'ko, Paul C. Canfield, and Vladimir P. Antropov

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Spectral signatures of thermal spin disorder and excess Mn in half-metallic NiMnSb, Kirill D. Belashchenko, Jeevaka Weerasinghe, Sai Mu, and Bhalchandra S. Pujari

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Ab Initio Construction of Magnetic Phase Diagrams in Alloys: The Case of Fe1−xMnxPt, Bhalchandra S. Pujari, P. Larson, Vladimir P. Antropov, and Kirill D. Belashchenko

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Spin-Fluctuation Mechanism of Anomalous Temperature Dependence of Magnetocrystalline Anisotropy in Itinerant Magnets, I. A. Zhuravlev, V. P. Antropov, and K. D. Belashchenko

2014

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Deviations from Matthiessen’s rule and resistivity saturation effects in Gd and Fe from first principles, James K. Glasbrenner, Bhalchandra S. Pujari, and Kirill D. Belashchenko

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First-principles microscopic model of exchange-driven magnetoelectric response with application to Cr2O3, Sai Mu, Aleksander L. Wysocki, and Kirill D. Belashchenko

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Microscopic first-principles model of strain-induced interaction in concentrated size-mismatched alloys, Ivan A. Zhuravlev, J. M. An, and Kirill D. Belashchenko

2013

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Electronic structure and magnetic properties of Gd-doped and Eu-rich EuO, J. M. An and Kirill D. Belashchenko

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Effects of alloying and strain on the magnetic properties of Fe16N2, Liqin Ke, Kirill D. Belashchenko, Mark van Schilfgaarde, Takao Kotani, and Vladimir P. Antropov

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Effect of substitutional doping on the Néel temperature of Cr2O3, Sai Mu, Aleksander L. Wysocki, and Kirill D. Belashchenko

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Biquadratic magnetic interaction in parent ferropnictides, Aleksander L. Wysocki, Kirill D. Belashchenko, Liqin Ke, Mark van Schilfgaarde, and Vladdimir P. Antropov

2012

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Spin injection from a half-metal at finite temperatures, Kirill D. Belashchenko, James K. Glasbrenner, and Aleksander L. Wysocki

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Effect of gadolinium doping on the electronic band structure of europium oxide, Juan Colon Santana, Joonhee Michael An, Ning Wu, Kirill D. Belashchenko, Xianjie Wang, Pan Liu, Jinke Tang, Yaroslav B. Losovyj, I. N. Yakovkin, and Peter A. Dowben

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First-principles study of spin-disorder resistivity of heavy rare-earth metals: Gd–Tm series, James K. Glasbrenner, Kirill D. Belashchenko, Josef Kudrnovsky, V. Drchal, Sergii Khmelevskyi, and Iljan Turek

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Spin-disorder resistivity of ferromagnetic metals from first principles: The disordered-local-moment approach, Josef Kudrnovsky, V. Drchal, Ilja Turek, Sergii Khmelevskyi, James K. Glasbrenner, and Kirill D. Belashchenko

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Spin filtering with EuO: Insight from the complex band structure, Pavel Lukashev, Aleksander L. Wysocki, Julian P. Velev, Mark van Schilfgaarde, Sitaram Jaswal, Kirill D. Belashchenko, and Evgeny Y. Tsymbal

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Microscopic origin of the structural phase transitions at the Cr2O3 (0001) surface, Aleksander L. Wysocki, Siqi Shi, and Kirill D. Belashchenko

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Coherent potential approximation as a voltage probe, Mikhail Ye Zhuravlev, A. V. Vedyayev, Kirill D. Belashchenko, and Evgeny Y. Tsymbal

2011

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First-principles study of phase stability of Gd-doped EuO and EuS, J. M. An, S. V. Barabash, Vidvuds Ozolins, Mark van Schilfgaarde, and Kirill D. Belashchenko

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Ce-doped EuO: Magnetic properties and the indirect band gap, Pan Liu, Jinke Tang, Juan A. Colon Santana, Kirill D. Belashchenko, and Peter A. Dowben

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Large magnetoelectric effect in ferroelectric/piezomagnetic heterostructures, Pavel Lukashev, Kirill D. Belashchenko, and Renat F. Sabirianov

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Imaging and Control of Surface Magnetization Domains in a Magnetoelectric Antiferromagnet, Ning Wu, Xi He, Aleksander L. Wysocki, Uday Lanke, Takashi Komesu, Kirill D. Belashchenko, Christian Binek, and Peter A. Dowben

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Consistent model of magnetism in ferropnictides, Aleksander L. Wysocki, Kirill D. Belashchenko, and Vladimir P. Antropov

2010

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Equilibrium Magnetization at the Boundary of a Magnetoelectric Antiferromagnet, Kirill D. Belashchenko

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Erratum: Equilibrium Magnetization at the Boundary of a Magnetoelectric Antiferromagnet, Kirill D. Belashchenko

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Robust isothermal electric control of exchange bias at room temperature, Xi He, Ning Wu, Anthony N. Caruso, Elio Vescovo, Kirill D. Belashchenko, Peter A. Dowben, and Christian Binek

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Effects of Gd Doping and Oxygen Vacancies on the Properties of EuO Films Prepared via Pulsed Laser Deposition, Xianjie Wang, Pan Liu, Kyle A. Fox, Jinke Tang, Juan A. Colón Santana, Kirill D. Belashchenko, Peter A. Dowben, and Yu Sui

2009

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Comparison of n-type Gd2O3 and Gd-doped HfO2, Yaroslav B. Losovyj, David Wooten, Juan Colon Santana, Joonhee Michael An, Kirill D. Belashchenko, N. Lozova, J. C. Petrosky, Andrei Sokolov, Jinke Tang, Wendong Wang, Navamoney Arulsamy, and Peter A. Dowben

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Magnetism of Chromia from First-Principles Calculations, Siqi Shi, Aleksander L. Wysocki, and Kirill D. Belashchenko

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Prediction of a spin-polarized two-dimensional electron gas at the LaAlO3/EuO(001) interface, Yong Wang, Manish K. Niranjan, John D. Burton, Joonhee M. An, Kirill D. Belashchenko, and Evgeny Y. Tsymbal

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First-principles analysis of spin-disorder resistivity of Fe and Ni, Aleksander L. Wysocki, Renat F. Sabirianov, Mark van Schilfgaarde, and Kirill D. Belashchenko

2008

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Role of Covalent Fe-As Bonding in the Magnetic Moment Formation and Exchange Mechanisms in Iron-Pnictide Superconductors, Kirill D. Belashchenko and Vladimir P. Antropov

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The Importance of Fe Surface States For Magnetic Tunnel Junction Based Spintronic Devices, Athanasios N. Chantis, Kirill D. Belashchenko, Evgeny Y. Tsymbal, and Inna V. Sus

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Theory of the Piezomagnetic Effect in Mn-Based Antiperovskites, Pavel Lukashev, Renat F. Sabirianov, and Kirill D. Belashchenko

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Effects of ferroelectricity and magnetism on electron and spin transport in Fe/BaTiO3 /Fe multiferroic tunnel junctions, Julian P. Velev, Chun-gang Duan, Kirill D. Belashchenko, Sitaram Jaswal, and Evgeny Y. Tsymbal

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Thermodynamics of Itinerant Magnets in a Classical Spin-Fluctuation Model, Aleksander L. Wysocki, James K. Glasbrenner, and Kirill D. Belashchenko

2007

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Reversal of spin polarization in Fe/GaAs (001) driven by resonant surface states: First-principles calculations, Athanasios N. Chantis, Kirill D. Belashchenko, D. L. Smith, Evgeny Y. Tsymbal, Mark van Schilfgaarde, and R. C. Albers

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Tunneling Anisotropic Magnetoresistance Driven by Resonant Surface States: First-Principles Calculations on an Fe(001) Surface, Athanasios N. Chantis, Kirill D. Belashchenko, Evgeny Y. Tsymbal, and Mark van Schilfgaarde

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The n-type Gd-doped HfO2 to silicon heterojunction diode, Ihor Ketsman, Yaroslav B. Losovyj, Andrei Sokolov, J. Tang, Z. Wang, Kirill D. Belashchenko, and Peter A. Dowben

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The electronic structure change with Gd doping of HfO2 on silicon, Yaroslav B. Losovyj, Ihor Ketsman, Andrei Sokolov, Kirill D. Belashchenko, Peter A. Dowben, Jinke Tang, and Zhenjun Wang

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Isothermal low-field tuning of exchange bias in epitaxial Fe/Cr2O3/Fe, Sarbeswar Sahoo, Tathagata Mukherjee, Kirill D. Belashchenko, and Christian Binek

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Interface effects in spin-dependent tunneling, Evgeny Y. Tsymbal, Kirill D. Belashchenko, Julian P. Velev, Sitaram Jaswal, Mark van Schilfgaarde, Ivan I. Oleynik, and Derek A. Stewart

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Effect of oxygen vacancies on spin-dependent tunneling in Fe/MgO/Fe, Julian P. Velev, Kirill D. Belashchenko, Sitaram S. Jaswal, and Evgeny Y. Tsymbal

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Effect of Ferroelectricity on Electron Transport in Pt/BaTiO3/Pt Tunnel Junctions, Julian P. Velev, Chun-gang Duan, Kirill D. Belashchenko, Sitaram Jaswal, and Evgeny Y. Tsymbal

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Defect-mediated properties of magnetic tunnel junctions, Julian P. Velev, Mikhail Ye Zhuravlev, Kirill D. Belashchenko, Sitaram S. Jaswal, Evgeny Y. Tsymbal, T. Katayama, and S. Yuasa

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The electronic band structure of CoS2, Ning Wu, Yaroslav B. Losovyj, David Wisbey, Kirill D. Belashchenko, M. Manno, L. Wang, C. Leighton, and Peter A. Dowben

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Calculations of spin-disorder resistivity from first principles, Aleksander L. Wysocki, Kirill D. Belashchenko, Julian P. Velev, and Mark van Schilfgaarde

2006

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Self-consistent local GW method: Application to 3d and 4d metals, Kirill D. Belashchenko, Vladimir P. Antropov, and N.E. Zein

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Comment on ‘‘Destructive Effect of Disorder and Bias Voltage on Interface Resonance Transmission in Symmetric Tunnel Junctions’’, Julian P. Velev, Kirill D. Belashchenko, and Evgeny Y. Tsymbal

2005

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Positive spin polarization in Co/AlO3 /Co tunnel junctions driven by oxygen adsorption, Kirill D. Belashchenko, Evgeny Y. Tsymbal, Ivan I. Oleynik, and Mark van Schilfgaarde

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Effect of interface states on spin-dependent tunneling in Fe/MgO/Fe tunnel junctions, Kirill D. Belashchenko, Julian P. Velev, and Evgeny Y. Tsymbal

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Role of interface bonding in spin-dependent tunneling (invited), Evgeny Y. Tsymbal and Kirill D. Belashchenko

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Negative Spin Polarization and Large Tunneling Magnetoresistance in Epitaxial Co|SrTiO3|Co Magnetic Tunnel Junctions, Julian P. Velev, Kirill D. Belashchenko, Derek A. Stewart, Mark van Schilfgaarde, Sitaram Jaswal, and Evgeny Y. Tsymbal

2004

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Spin-dependent tunneling from clean and oxidized Co surfaces, Kirill D. Belashchenko, Evgeny Y. Tsymbal, Mark van Schilfgaarde, Derek A. Stewart, I. I. Oleynik, and Sitaram S. Jaswal

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Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface, Kirill D. Belashchenko, Evgeny Y. Tsymbal, Mark van Schilfgaarde, Derek A. Stewart, Ivan I. Oleynik, and Sitaram Jaswal

2003

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Multiscale modeling of hysteretic phenomena in magnets „(invited), Vladimir P. Antropov and Kirill D. Belashchenko

2002

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Multiscale nature of hysteretic phenomena: Application to CoPt-type magnets, Kirill D. Belashchenko and Vladimir P. Antropov

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Structure of macrodomain walls in polytwinned magnets, Kirill D. Belashchenko and Vladimir P. Antropov

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Kinetics of formation of twinned structures under L10-type orderings in alloys, Kirill D. Belashchenko, I R Pankratov, G D Samolyuk, and V G Vaks

2001

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Anisotropy of conducting p states and 11B nuclear spin-lattice relaxation in Mg1-xAlxB2, Kirill D. Belashchenko, Vladimir B. Antropov, and S.N. Rashkeev

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Coexistence of covalent and metallic bonding in the boron intercalation superconductor MgB2, Kirill D. Belashchenko, Mark van Schilfgaarde, and Vladimir P. Antropov

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Superconductivity of Metallic Boron in MgB2, J. Kortus, I.I. Mazin, Kirill D. Belashchenko, Vladimir P. Antropov, and L.L. Boyer

1999

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The kinetic cluster-field method and its application to studies of L12-type orderings in alloys, Kirill D. Belashchenko, V Yu Dobretsov, I R Pankratov, G D Samolyuk, and V G Vaks

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Kinetic features of alloy ordering with many types of ordered domain: D03-type orderings, Kirill D. Belashchenko, G D Samolyuk, and V G Vaks

1998

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Phonon effects in the thermoelectric power of impure metals, Kirill D. Belashchenko and D V Livanov

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The master equation approach to configurational kinetics of alloys via the vacancy exchange mechanism: general relations and features of microstructural evolution, Kirill D. Belashchenko and V G Vaks