Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) by Sakshi Gautam, Dinesh C. Gupta

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Thermoelectric response of ZrNiSn and ZrNiPb Half-Heuslers: Applicability of semi-classical Boltzmann transport theory by Saleem Yousuf, Dinesh C. Gupta

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Exploring the electronic structure, mechanical behaviour, thermal and high-temperature thermoelectric response of CoZrSi and CoZrGe Heusler alloys by Bharti Gurunani, Dinesh C. Gupta

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Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology by Muskan Nabi, Dinesh C. Gupta

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Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications... by Danish Abdullah, Dinesh C. Gupta

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Understanding the structural, electro-magnetic, mechanical, thermal and transport properties of Strontium based perovskite (SrPrO3) by Sakshi Gautam, Dinesh C Gupta

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Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment by Mudasir Younis Sofi, Dinesh C. Gupta

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Systematic study of ferromagnetic phase stability of Co-based Heusler materials with high figure of merit: Hunt for spintronics and thermoelectric applicability by Shakeel Ahmad Sofi, Dinesh C. Gupta

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High temperature and pressure dependent structural and thermophysical properties of Co2VN (N = Sn, Sb) ferromagnetic materials by Shakeel Ahmad Sofi, Dinesh C Gupta

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DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure by Saveer Ahmad Khandy, Dinesh C. Gupta

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Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6 by Shabir Ahmad Mir, Dinesh C. Gupta

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Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO3 (M = Pa, Np, Cm, Bk)... by Sakshi Gautam, Sukriti Ghosh, Dinesh C. Gupta

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Holistic Exploration of Structural, Electronic, Magnetic, Transport, Mechanical, and Thermodynamic Characteristics, Including Curie Temperature Analysis by Poorva Nayak, Pankaj Srivastava, Dinesh C. Gupta

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Structural, elastic, thermodynamic and thermoelectric properties of Fe2TiSn Heusler alloy: High pressure study by Tahir Mohiuddin Bhat, Muskan Nabi, Dinesh C. Gupta

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Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results by Vishal Shivhare, Saveer Ahmad Khandy, Dinesh C. Gupta

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DFT investigations on the electronic structure, magnetism, thermodynamic and elastic properties of newly predicted cobalt based antiperovskites: Co3XN (X = Pd, Pt & Rh) by Shakeel Ahmad Khandy, Ishtihadah Islam, Kulwinder Kaur, Amel Laref, Shobhna Dhiman, Seemin Rubab, Dinesh C. Gupta, Rabah Khenata

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